benzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one

C103H125BBr4ClFeN19O22 — CID 160937905

IUPACbenzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cncc(NC(=O)OCc3ccccc3)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2cncc(N)c2)CC1.CC(C)C(=O)Nc1cncc(C2CCNCC2)c1.Cc1ncc([N+](=O)[O-])cc1Br.O=C(Nc1cncc(Br)c1)OCc1ccccc1.O=C(O)c1cncc(Br)c1.O=[N+]([O-])c1cnc(Cl)c(Br)c1.O=c1ccc([N+](=O)[O-])c[nH]1.[Fe]
InChIInChI=1S/C23H27N3O4.C16H28BNO4.C15H23N3O2.C14H21N3O.C13H11BrN2O2.C6H5BrN2O2.C6H4BrNO2.C5H2BrClN2O2.C5H4N2O3.Fe/c1-23(2,3)30-22(28)26-11-9-18(10-12-26)19-13-20(15-24-14-19)25-21(27)29-16-17-7-5-4-6-8-17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-15(2,3)20-14(19)18-6-4-11(5-7-18)12-8-13(16)10-17-9-12;1-10(2)14(18)17-13-7-12(8-16-9-13)11-3-5-15-6-4-11;14-11-6-12(8-15-7-11)16-13(17)18-9-10-4-2-1-3-5-10;1-4-6(7)2-5(3-8-4)9(10)11;7-5-1-4(6(9)10)2-8-3-5;6-4-1-3(9(10)11)2-8-5(4)7;8-5-2-1-4(3-6-5)7(9)10;/h4-9,13-15H,10-12,16H2,1-3H3,(H,25,27);8H,9-11H2,1-7H3;8-11H,4-7,16H2,1-3H3;7-11,15H,3-6H2,1-2H3,(H,17,18);1-8H,9H2,(H,16,17);2-3H,1H3;1-3H,(H,9,10);1-2H;1-3H,(H,6,8);
InChIKeySUCSBSPATBSBKG-UHFFFAOYSA-N
MW2402.97 g/mol
LogP22.84
Rot. Bonds16

About benzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one

benzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one (PubChem CID 160937905) has the molecular formula C103H125BBr4ClFeN19O22 and a molecular weight of 2402.97 g/mol. Its IUPAC name is benzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Namebenzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one
PubChem CID160937905
Molecular FormulaC103H125BBr4ClFeN19O22
Molecular Weight2402.97 g/mol
Exact Mass2397.51
IUPAC Namebenzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cncc(NC(=O)OCc3ccccc3)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2cncc(N)c2)CC1.CC(C)C(=O)Nc1cncc(C2CCNCC2)c1.Cc1ncc([N+](=O)[O-])cc1Br.O=C(Nc1cncc(Br)c1)OCc1ccccc1.O=C(O)c1cncc(Br)c1.O=[N+]([O-])c1cnc(Cl)c(Br)c1.O=c1ccc([N+](=O)[O-])c[nH]1.[Fe]
InChIInChI=1S/C23H27N3O4.C16H28BNO4.C15H23N3O2.C14H21N3O.C13H11BrN2O2.C6H5BrN2O2.C6H4BrNO2.C5H2BrClN2O2.C5H4N2O3.Fe/c1-23(2,3)30-22(28)26-11-9-18(10-12-26)19-13-20(15-24-14-19)25-21(27)29-16-17-7-5-4-6-8-17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-15(2,3)20-14(19)18-6-4-11(5-7-18)12-8-13(16)10-17-9-12;1-10(2)14(18)17-13-7-12(8-16-9-13)11-3-5-15-6-4-11;14-11-6-12(8-15-7-11)16-13(17)18-9-10-4-2-1-3-5-10;1-4-6(7)2-5(3-8-4)9(10)11;7-5-1-4(6(9)10)2-8-3-5;6-4-1-3(9(10)11)2-8-5(4)7;8-5-2-1-4(3-6-5)7(9)10;/h4-9,13-15H,10-12,16H2,1-3H3,(H,25,27);8H,9-11H2,1-7H3;8-11H,4-7,16H2,1-3H3;7-11,15H,3-6H2,1-2H3,(H,17,18);1-8H,9H2,(H,16,17);2-3H,1H3;1-3H,(H,9,10);1-2H;1-3H,(H,6,8);
InChIKeySUCSBSPATBSBKG-UHFFFAOYSA-N
XLogP22.84
TPSA540.70 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002402.97
LogP ≤ 522.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-(5-bromo-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide
CID 157429935

Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one?
The IUPAC name of benzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one (CID 160937905) is benzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one.
What is the SMILES notation for benzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one?
The canonical SMILES for benzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cncc(NC(=O)OCc3ccccc3)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2cncc(N)c2)CC1.CC(C)C(=O)Nc1cncc(C2CCNCC2)c1.Cc1ncc([N+](=O)[O-])cc1Br.O=C(Nc1cncc(Br)c1)OCc1ccccc1.O=C(O)c1cncc(Br)c1.O=[N+]([O-])c1cnc(Cl)c(Br)c1.O=c1ccc([N+](=O)[O-])c[nH]1.[Fe].
What is the InChIKey of benzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one?
The InChIKey is SUCSBSPATBSBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4.C16H28BNO4.C15H23N3O2.C14H21N3O.C13H11BrN2O2.C6H5BrN2O2.C6H4BrNO2.C5H2BrClN2O2.C5H4N2O3.Fe/c1-23(2,3)30-22(28)26-11-9-18(10-12-26)19-13-20(15-24-14-19)25-21(27)29-16-17-7-5-4-6-8-17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-15(2,3)20-14(19)18-6-4-11(5-7-18)12-8-13(16)10-17-9-12;1-10(2)14(18)17-13-7-12(8-16-9-13)11-3-5-15-6-4-11;14-11-6-12(8-15-7-11)16-13(17)18-9-10-4-2-1-3-5-10;1-4-6(7)2-5(3-8-4)9(10)11;7-5-1-4(6(9)10)2-8-3-5;6-4-1-3(9(10)11)2-8-5(4)7;8-5-2-1-4(3-6-5)7(9)10;/h4-9,13-15H,10-12,16H2,1-3H3,(H,25,27);8H,9-11H2,1-7H3;8-11H,4-7,16H2,1-3H3;7-11,15H,3-6H2,1-2H3,(H,17,18);1-8H,9H2,(H,16,17);2-3H,1H3;1-3H,(H,9,10);1-2H;1-3H,(H,6,8);.
What are the key properties of benzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one?
benzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one has a molecular weight of 2402.97 g/mol, XLogP of 22.84, 16 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-bromo-3-pyridinyl)carbamate;3-bromo-2-chloro-5-nitropyridine;3-bromo-2-methyl-5-nitropyridine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iron;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide;5-nitro-1H-pyridin-2-one is sourced from PubChem (CID 160937905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).