3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid

C17H14N2O8 — CID 168646415

IUPAC3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)cc([N+](=O)[O-])c2)C=CC=C1
InChIInChI=1S/C17H14N2O8/c1-26-16(22)13-5-3-4-6-18(14(13)17(23)27-2)11-7-10(15(20)21)8-12(9-11)19(24)25/h3-9H,1-2H3,(H,20,21)
InChIKeyYDAAPKPRTZIMDI-UHFFFAOYSA-N
MW374.31 g/mol
LogP1.78
Rot. Bonds5

About 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid

3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid (PubChem CID 168646415) has the molecular formula C17H14N2O8 and a molecular weight of 374.31 g/mol. Its IUPAC name is 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid
PubChem CID168646415
Molecular FormulaC17H14N2O8
Molecular Weight374.31 g/mol
Exact Mass374.08
IUPAC Name3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)cc([N+](=O)[O-])c2)C=CC=C1
InChIInChI=1S/C17H14N2O8/c1-26-16(22)13-5-3-4-6-18(14(13)17(23)27-2)11-7-10(15(20)21)8-12(9-11)19(24)25/h3-9H,1-2H3,(H,20,21)
InChIKeyYDAAPKPRTZIMDI-UHFFFAOYSA-N
XLogP1.78
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168649408
dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601169
dimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate
CID 168648468
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650299
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate
CID 168649496
dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168600990
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid
CID 168646219
dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168646435
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid?
The IUPAC name of 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid (CID 168646415) is 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)cc([N+](=O)[O-])c2)C=CC=C1.
What is the InChIKey of 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid?
The InChIKey is YDAAPKPRTZIMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O8/c1-26-16(22)13-5-3-4-6-18(14(13)17(23)27-2)11-7-10(15(20)21)8-12(9-11)19(24)25/h3-9H,1-2H3,(H,20,21).
What are the key properties of 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid?
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid has a molecular weight of 374.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid is sourced from PubChem (CID 168646415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).