2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid

C13H15ClN2O4 — CID 62968868

IUPAC2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N2CCCOCC2)cc1Cl
InChIInChI=1S/C13H15ClN2O4/c14-11-8-9(2-3-10(11)12(17)18)15-13(19)16-4-1-6-20-7-5-16/h2-3,8H,1,4-7H2,(H,15,19)(H,17,18)
InChIKeyYAUJNIZNPLZGDJ-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.29
Rot. Bonds2

About 2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid

2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid (PubChem CID 62968868) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid
PubChem CID62968868
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N2CCCOCC2)cc1Cl
InChIInChI=1S/C13H15ClN2O4/c14-11-8-9(2-3-10(11)12(17)18)15-13(19)16-4-1-6-20-7-5-16/h2-3,8H,1,4-7H2,(H,15,19)(H,17,18)
InChIKeyYAUJNIZNPLZGDJ-UHFFFAOYSA-N
XLogP2.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(2-methylmorpholine-4-carbonyl)amino]benzoic acid
CID 61398640
N-(4-chloro-3-fluorophenyl)morpholine-4-carboxamide
CID 47223545
2-chloro-4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoic acid
CID 61398630
N-[3-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxamide
CID 171576986
N-[3-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]morpholine-4-carboxamide
CID 112505677
2-hydroxy-4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 61189115
3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76979174
5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid
CID 62967632
2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid
CID 61423625
2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 64694531
trans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27047469
2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 61399256

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid (CID 62968868) is 2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid is O=C(O)c1ccc(NC(=O)N2CCCOCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid?
The InChIKey is YAUJNIZNPLZGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-11-8-9(2-3-10(11)12(17)18)15-13(19)16-4-1-6-20-7-5-16/h2-3,8H,1,4-7H2,(H,15,19)(H,17,18).
What are the key properties of 2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid?
2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid has a molecular weight of 298.73 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid is sourced from PubChem (CID 62968868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).