2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane

C110H156BrCl3N30O20 — CID 159974382

About 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane

2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane (PubChem CID 159974382) has the molecular formula C110H156BrCl3N30O20 and a molecular weight of 2404.91 g/mol. Its IUPAC name is 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane.

Molecular Properties

• Compound Name: 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane
• PubChem CID: 159974382
• Molecular Formula: C110H156BrCl3N30O20
• Molecular Weight: 2404.91 g/mol
• Exact Mass: 2401.04
• IUPAC Name: 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane
• SMILES: C.CC(C)(C)OC(=O)N[C@@H]1CCN(c2ccnc(Cl)c2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N[C@@H]1CCNC1.CN.CN1C(=O)Cc2c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)ccnc21.CNc1nccc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1N.CNc1nccc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1[N+](=O)[O-].N#Cc1ccccc1CBr.O=[N+]([O-])c1c(Cl)ccnc1Cl.[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nccc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c21
• InChI: InChI=1S/C25H30N6O3.C17H24N4O3.C15H23N5O4.C15H25N5O2.C14H19ClN4O4.C9H18N2O2.C8H6BrN.C5H2Cl2N2O2.CH5N.CH4/c1-25(2,3)34-23(32)28-18-10-8-14-30(16-18)20-12-13-27-22-21(20)31(24(33)29(22)5)15-17-9-6-7-11-19(17)26-4;1-17(2,3)24-16(23)19-11-6-8-21(10-11)13-5-7-18-15-12(13)9-14(22)20(15)4;1-15(2,3)24-14(21)18-10-6-8-19(9-10)11-5-7-17-13(16-4)12(11)20(22)23;1-15(2,3)22-14(21)19-10-6-8-20(9-10)11-5-7-18-13(17-4)12(11)16;1-14(2,3)23-13(20)17-9-5-7-18(8-9)10-4-6-16-12(15)11(10)19(21)22;1-9(2,3)13-8(12)11-7-4-5-10-6-7;9-5-7-3-1-2-4-8(7)6-10;6-3-1-2-8-5(7)4(3)9(10)11;1-2;/h6-7,9,11-13,18H,8,10,14-16H2,1-3,5H3,(H,28,32);5,7,11H,6,8-10H2,1-4H3,(H,19,23);5,7,10H,6,8-9H2,1-4H3,(H,16,17)(H,18,21);5,7,10H,6,8-9,16H2,1-4H3,(H,17,18)(H,19,21);4,6,9H,5,7-8H2,1-3H3,(H,17,20);7,10H,4-6H2,1-3H3,(H,11,12);1-4H,5H2;1-2H;2H2,1H3;1H4/t18-;11-;2*10-;9-;7-;;;;/m111111..../s1
• InChIKey: OEYPYYIIBDNGEG-PVRLHVFZSA-N
• XLogP: 18.06
• TPSA: 616.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 19
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2404.91
LogP ≤ 5	18.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane?

The IUPAC name of 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane (CID 159974382) is 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane.

What is the SMILES notation for 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane?

The canonical SMILES for 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane is C.CC(C)(C)OC(=O)N[C@@H]1CCN(c2ccnc(Cl)c2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N[C@@H]1CCNC1.CN.CN1C(=O)Cc2c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)ccnc21.CNc1nccc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1N.CNc1nccc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1[N+](=O)[O-].N#Cc1ccccc1CBr.O=[N+]([O-])c1c(Cl)ccnc1Cl.[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nccc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c21.

What is the InChIKey of 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane?

The InChIKey is OEYPYYIIBDNGEG-PVRLHVFZSA-N. The full InChI is InChI=1S/C25H30N6O3.C17H24N4O3.C15H23N5O4.C15H25N5O2.C14H19ClN4O4.C9H18N2O2.C8H6BrN.C5H2Cl2N2O2.CH5N.CH4/c1-25(2,3)34-23(32)28-18-10-8-14-30(16-18)20-12-13-27-22-21(20)31(24(33)29(22)5)15-17-9-6-7-11-19(17)26-4;1-17(2,3)24-16(23)19-11-6-8-21(10-11)13-5-7-18-15-12(13)9-14(22)20(15)4;1-15(2,3)24-14(21)18-10-6-8-19(9-10)11-5-7-17-13(16-4)12(11)20(22)23;1-15(2,3)22-14(21)19-10-6-8-20(9-10)11-5-7-18-13(17-4)12(11)16;1-14(2,3)23-13(20)17-9-5-7-18(8-9)10-4-6-16-12(15)11(10)19(21)22;1-9(2,3)13-8(12)11-7-4-5-10-6-7;9-5-7-3-1-2-4-8(7)6-10;6-3-1-2-8-5(7)4(3)9(10)11;1-2;/h6-7,9,11-13,18H,8,10,14-16H2,1-3,5H3,(H,28,32);5,7,11H,6,8-10H2,1-4H3,(H,19,23);5,7,10H,6,8-9H2,1-4H3,(H,16,17)(H,18,21);5,7,10H,6,8-9,16H2,1-4H3,(H,17,18)(H,19,21);4,6,9H,5,7-8H2,1-3H3,(H,17,20);7,10H,4-6H2,1-3H3,(H,11,12);1-4H,5H2;1-2H;2H2,1H3;1H4/t18-;11-;2*10-;9-;7-;;;;/m111111..../s1.

What are the key properties of 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane?

2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane has a molecular weight of 2404.91 g/mol, XLogP of 18.06, 19 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane is sourced from PubChem (CID 159974382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).