2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid

C12H13N3O5 — CID 115542529

IUPAC2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid
SMILESO=C1CN(c2cccc(C(=O)O)c2[N+](=O)[O-])CCCN1
InChIInChI=1S/C12H13N3O5/c16-10-7-14(6-2-5-13-10)9-4-1-3-8(12(17)18)11(9)15(19)20/h1,3-4H,2,5-7H2,(H,13,16)(H,17,18)
InChIKeyWCWMEOWHPQANNB-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.62
Rot. Bonds3

About 2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid

2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid (PubChem CID 115542529) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid
PubChem CID115542529
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid
SMILESO=C1CN(c2cccc(C(=O)O)c2[N+](=O)[O-])CCCN1
InChIInChI=1S/C12H13N3O5/c16-10-7-14(6-2-5-13-10)9-4-1-3-8(12(17)18)11(9)15(19)20/h1,3-4H,2,5-7H2,(H,13,16)(H,17,18)
InChIKeyWCWMEOWHPQANNB-UHFFFAOYSA-N
XLogP0.62
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[2-nitro-3-(propylamino)phenyl]-1,4-diazepan-2-one
CID 80828870
4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 65364013
2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 114065225
4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one
CID 80764910
3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid
CID 113332062
4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366471
4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366378
5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide
CID 65363963
3-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide
CID 112579159
4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one
CID 114879712
4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one
CID 82966585
4-(3-methyl-2-nitrobenzoyl)piperazin-2-one
CID 31094939

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid?
The IUPAC name of 2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid (CID 115542529) is 2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid.
What is the SMILES notation for 2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid?
The canonical SMILES for 2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid is O=C1CN(c2cccc(C(=O)O)c2[N+](=O)[O-])CCCN1.
What is the InChIKey of 2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid?
The InChIKey is WCWMEOWHPQANNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-10-7-14(6-2-5-13-10)9-4-1-3-8(12(17)18)11(9)15(19)20/h1,3-4H,2,5-7H2,(H,13,16)(H,17,18).
What are the key properties of 2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid?
2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid has a molecular weight of 279.25 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid is sourced from PubChem (CID 115542529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).