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

C12H15N3O3 — CID 65364013

IUPAC4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid
SMILESNc1ccc(C(=O)O)c(N2CCCNC(=O)C2)c1
InChIInChI=1S/C12H15N3O3/c13-8-2-3-9(12(17)18)10(6-8)15-5-1-4-14-11(16)7-15/h2-3,6H,1,4-5,7,13H2,(H,14,16)(H,17,18)
InChIKeyURXOKUOLYRWFDH-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.29
Rot. Bonds2

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

4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid (PubChem CID 65364013) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid
PubChem CID65364013
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid
SMILESNc1ccc(C(=O)O)c(N2CCCNC(=O)C2)c1
InChIInChI=1S/C12H15N3O3/c13-8-2-3-9(12(17)18)10(6-8)15-5-1-4-14-11(16)7-15/h2-3,6H,1,4-5,7,13H2,(H,14,16)(H,17,18)
InChIKeyURXOKUOLYRWFDH-UHFFFAOYSA-N
XLogP0.29
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid?
The IUPAC name of 4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid (CID 65364013) is 4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid.
What is the SMILES notation for 4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid?
The canonical SMILES for 4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid is Nc1ccc(C(=O)O)c(N2CCCNC(=O)C2)c1.
What is the InChIKey of 4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid?
The InChIKey is URXOKUOLYRWFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-8-2-3-9(12(17)18)10(6-8)15-5-1-4-14-11(16)7-15/h2-3,6H,1,4-5,7,13H2,(H,14,16)(H,17,18).
What are the key properties of 4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid?
4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.29, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid is sourced from PubChem (CID 65364013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).