acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde

C84H111Br7ClF6FeN17O17 — CID 159356451

IUPACacetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde
SMILESC.C.C.C.C.C.CC(=O)Cl.CC(=O)Nc1c(Br)ccc(F)c1[N+](=O)[O-].CC(=O)Nc1c(Br)ccc(F)c1[N+](=O)[O-].CC(=O)Nc1cc(F)ccc1Br.CC1CC(NC(=O)OC(C)(C)C)CN(c2ccc(Br)c3nccnc23)C1.CC1CNCC(NC(=O)OC(C)(C)C)C1.Fc1ccc(Br)c2nccnc12.Nc1c(F)ccc(Br)c1N.Nc1cc(F)ccc1Br.O=CC=O.O=[N+]([O-])O.[Fe]
InChIInChI=1S/C19H25BrN4O2.C11H22N2O2.2C8H6BrFN2O3.C8H4BrFN2.C8H7BrFNO.C6H6BrFN2.C6H5BrFN.C2H3ClO.C2H2O2.6CH4.Fe.HNO3/c1-12-9-13(23-18(25)26-19(2,3)4)11-24(10-12)15-6-5-14(20)16-17(15)22-8-7-21-16;1-8-5-9(7-12-6-8)13-10(14)15-11(2,3)4;2*1-4(13)11-7-5(9)2-3-6(10)8(7)12(14)15;9-5-1-2-6(10)8-7(5)11-3-4-12-8;1-5(12)11-8-4-6(10)2-3-7(8)9;7-3-1-2-4(8)6(10)5(3)9;7-5-2-1-4(8)3-6(5)9;1-2(3)4;3-1-2-4;;;;;;;;2-1(3)4/h5-8,12-13H,9-11H2,1-4H3,(H,23,25);8-9,12H,5-7H2,1-4H3,(H,13,14);2*2-3H,1H3,(H,11,13);1-4H;2-4H,1H3,(H,11,12);1-2H,9-10H2;1-3H,9H2;1H3;1-2H;6*1H4;;(H,2,3,4)
InChIKeyHRXCSHAINVZPRG-UHFFFAOYSA-N
MW2395.53 g/mol
LogP23.17
Rot. Bonds9

About acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde

acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde (PubChem CID 159356451) has the molecular formula C84H111Br7ClF6FeN17O17 and a molecular weight of 2395.53 g/mol. Its IUPAC name is acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde.

Molecular Properties

Compound Nameacetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde
PubChem CID159356451
Molecular FormulaC84H111Br7ClF6FeN17O17
Molecular Weight2395.53 g/mol
Exact Mass2387.16
IUPAC Nameacetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde
SMILESC.C.C.C.C.C.CC(=O)Cl.CC(=O)Nc1c(Br)ccc(F)c1[N+](=O)[O-].CC(=O)Nc1c(Br)ccc(F)c1[N+](=O)[O-].CC(=O)Nc1cc(F)ccc1Br.CC1CC(NC(=O)OC(C)(C)C)CN(c2ccc(Br)c3nccnc23)C1.CC1CNCC(NC(=O)OC(C)(C)C)C1.Fc1ccc(Br)c2nccnc12.Nc1c(F)ccc(Br)c1N.Nc1cc(F)ccc1Br.O=CC=O.O=[N+]([O-])O.[Fe]
InChIInChI=1S/C19H25BrN4O2.C11H22N2O2.2C8H6BrFN2O3.C8H4BrFN2.C8H7BrFNO.C6H6BrFN2.C6H5BrFN.C2H3ClO.C2H2O2.6CH4.Fe.HNO3/c1-12-9-13(23-18(25)26-19(2,3)4)11-24(10-12)15-6-5-14(20)16-17(15)22-8-7-21-16;1-8-5-9(7-12-6-8)13-10(14)15-11(2,3)4;2*1-4(13)11-7-5(9)2-3-6(10)8(7)12(14)15;9-5-1-2-6(10)8-7(5)11-3-4-12-8;1-5(12)11-8-4-6(10)2-3-7(8)9;7-3-1-2-4(8)6(10)5(3)9;7-5-2-1-4(8)3-6(5)9;1-2(3)4;3-1-2-4;;;;;;;;2-1(3)4/h5-8,12-13H,9-11H2,1-4H3,(H,23,25);8-9,12H,5-7H2,1-4H3,(H,13,14);2*2-3H,1H3,(H,11,13);1-4H;2-4H,1H3,(H,11,12);1-2H,9-10H2;1-3H,9H2;1H3;1-2H;6*1H4;;(H,2,3,4)
InChIKeyHRXCSHAINVZPRG-UHFFFAOYSA-N
XLogP23.17
TPSA509.71 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds9
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002395.53
LogP ≤ 523.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde?
The IUPAC name of acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde (CID 159356451) is acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde.
What is the SMILES notation for acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde?
The canonical SMILES for acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde is C.C.C.C.C.C.CC(=O)Cl.CC(=O)Nc1c(Br)ccc(F)c1[N+](=O)[O-].CC(=O)Nc1c(Br)ccc(F)c1[N+](=O)[O-].CC(=O)Nc1cc(F)ccc1Br.CC1CC(NC(=O)OC(C)(C)C)CN(c2ccc(Br)c3nccnc23)C1.CC1CNCC(NC(=O)OC(C)(C)C)C1.Fc1ccc(Br)c2nccnc12.Nc1c(F)ccc(Br)c1N.Nc1cc(F)ccc1Br.O=CC=O.O=[N+]([O-])O.[Fe].
What is the InChIKey of acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde?
The InChIKey is HRXCSHAINVZPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O2.C11H22N2O2.2C8H6BrFN2O3.C8H4BrFN2.C8H7BrFNO.C6H6BrFN2.C6H5BrFN.C2H3ClO.C2H2O2.6CH4.Fe.HNO3/c1-12-9-13(23-18(25)26-19(2,3)4)11-24(10-12)15-6-5-14(20)16-17(15)22-8-7-21-16;1-8-5-9(7-12-6-8)13-10(14)15-11(2,3)4;2*1-4(13)11-7-5(9)2-3-6(10)8(7)12(14)15;9-5-1-2-6(10)8-7(5)11-3-4-12-8;1-5(12)11-8-4-6(10)2-3-7(8)9;7-3-1-2-4(8)6(10)5(3)9;7-5-2-1-4(8)3-6(5)9;1-2(3)4;3-1-2-4;;;;;;;;2-1(3)4/h5-8,12-13H,9-11H2,1-4H3,(H,23,25);8-9,12H,5-7H2,1-4H3,(H,13,14);2*2-3H,1H3,(H,11,13);1-4H;2-4H,1H3,(H,11,12);1-2H,9-10H2;1-3H,9H2;1H3;1-2H;6*1H4;;(H,2,3,4).
What are the key properties of acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde?
acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde has a molecular weight of 2395.53 g/mol, XLogP of 23.17, 9 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;bis(N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide);N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[1-(8-bromoquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-(5-methylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde is sourced from PubChem (CID 159356451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).