5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid

C12H13N3O5 — CID 60706427

IUPAC5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid
SMILESO=C1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O)CCN1
InChIInChI=1S/C12H13N3O5/c16-11-3-5-14(6-4-13-11)10-2-1-8(15(19)20)7-9(10)12(17)18/h1-2,7H,3-6H2,(H,13,16)(H,17,18)
InChIKeyHZNZMNRIUBNIMB-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.62
Rot. Bonds3

About 5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid

5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid (PubChem CID 60706427) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid
PubChem CID60706427
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid
SMILESO=C1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O)CCN1
InChIInChI=1S/C12H13N3O5/c16-11-3-5-14(6-4-13-11)10-2-1-8(15(19)20)7-9(10)12(17)18/h1-2,7H,3-6H2,(H,13,16)(H,17,18)
InChIKeyHZNZMNRIUBNIMB-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one
CID 63002704
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780
2-(4-hydroxy-4-methylazepan-1-yl)-5-nitrobenzoic acid
CID 107404909
4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 63004853
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
CID 168505727
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one
CID 63371876
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid
CID 66060839
methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 63000471
5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661956
1-(2-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
CID 24701679

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid?
The IUPAC name of 5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid (CID 60706427) is 5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid.
What is the SMILES notation for 5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid?
The canonical SMILES for 5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid is O=C1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O)CCN1.
What is the InChIKey of 5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid?
The InChIKey is HZNZMNRIUBNIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-11-3-5-14(6-4-13-11)10-2-1-8(15(19)20)7-9(10)12(17)18/h1-2,7H,3-6H2,(H,13,16)(H,17,18).
What are the key properties of 5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid?
5-nitro-2-(5-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 5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid is sourced from PubChem (CID 60706427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).