2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid

C13H14ClN3O4 — CID 65363999

IUPAC2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
SMILESO=C1CN(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)CCCN1
InChIInChI=1S/C13H14ClN3O4/c14-10-3-2-8(6-9(10)12(19)20)16-13(21)17-5-1-4-15-11(18)7-17/h2-3,6H,1,4-5,7H2,(H,15,18)(H,16,21)(H,19,20)
InChIKeyIHOIOGBHQZKQSI-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.39
Rot. Bonds2

About 2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid

2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid (PubChem CID 65363999) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
PubChem CID65363999
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
SMILESO=C1CN(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)CCCN1
InChIInChI=1S/C13H14ClN3O4/c14-10-3-2-8(6-9(10)12(19)20)16-13(21)17-5-1-4-15-11(18)7-17/h2-3,6H,1,4-5,7H2,(H,15,18)(H,16,21)(H,19,20)
InChIKeyIHOIOGBHQZKQSI-UHFFFAOYSA-N
XLogP1.39
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 107796336
2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 115296650
2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 61181813
N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide
CID 62896707
4-fluoro-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363899
2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid
CID 61423625
2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193508
2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670753
2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63003774
2-fluoro-6-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363746
2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 64694531
2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
CID 63654397

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid (CID 65363999) is 2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid is O=C1CN(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)CCCN1.
What is the InChIKey of 2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The InChIKey is IHOIOGBHQZKQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c14-10-3-2-8(6-9(10)12(19)20)16-13(21)17-5-1-4-15-11(18)7-17/h2-3,6H,1,4-5,7H2,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid has a molecular weight of 311.73 g/mol, XLogP of 1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 65363999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).