2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid

C13H16N2O5 — CID 104833689

IUPAC2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid
SMILESO=C(O)c1cccc(NC(=O)N2CCCOCC2)c1O
InChIInChI=1S/C13H16N2O5/c16-11-9(12(17)18)3-1-4-10(11)14-13(19)15-5-2-7-20-8-6-15/h1,3-4,16H,2,5-8H2,(H,14,19)(H,17,18)
InChIKeyGAYZGCMUQWCFNQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.34
Rot. Bonds2

About 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid

2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid (PubChem CID 104833689) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid
PubChem CID104833689
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid
SMILESO=C(O)c1cccc(NC(=O)N2CCCOCC2)c1O
InChIInChI=1S/C13H16N2O5/c16-11-9(12(17)18)3-1-4-10(11)14-13(19)15-5-2-7-20-8-6-15/h1,3-4,16H,2,5-8H2,(H,14,19)(H,17,18)
InChIKeyGAYZGCMUQWCFNQ-UHFFFAOYSA-N
XLogP1.34
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[(2-methylmorpholine-4-carbonyl)amino]benzoic acid
CID 104833442
5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid
CID 62967632
3-[(3-aminopiperidine-1-carbonyl)amino]-2-hydroxybenzoic acid
CID 104833568
2-[2-(1,4-oxazepane-4-carbonylamino)phenoxy]acetic acid
CID 63747234
2-hydroxy-3-[(3-methoxypiperidine-1-carbonyl)amino]benzoic acid
CID 102963077
2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid
CID 62968868
N-(2-fluoro-3-methylphenyl)morpholine-4-carboxamide
CID 166178432
3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-hydroxybenzoic acid
CID 104833695
N-[3-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxamide
CID 171576986
N-(2-propan-2-ylphenyl)morpholine-4-carboxamide
CID 3684146
N-(2-hydroxy-3-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 91801800
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193391

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid?
The IUPAC name of 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid (CID 104833689) is 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid is O=C(O)c1cccc(NC(=O)N2CCCOCC2)c1O.
What is the InChIKey of 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid?
The InChIKey is GAYZGCMUQWCFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-11-9(12(17)18)3-1-4-10(11)14-13(19)15-5-2-7-20-8-6-15/h1,3-4,16H,2,5-8H2,(H,14,19)(H,17,18).
What are the key properties of 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid?
2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid is sourced from PubChem (CID 104833689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).