1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid

C14H16ClNO4 — CID 64559155

IUPAC1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C14H16ClNO4/c15-9-5-6-10(12(17)8-9)13(18)16-7-3-1-2-4-11(16)14(19)20/h5-6,8,11,17H,1-4,7H2,(H,19,20)
InChIKeyCBCDOVBYABWSSS-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.52
Rot. Bonds2

About 1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid

1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid (PubChem CID 64559155) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid
PubChem CID64559155
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C14H16ClNO4/c15-9-5-6-10(12(17)8-9)13(18)16-7-3-1-2-4-11(16)14(19)20/h5-6,8,11,17H,1-4,7H2,(H,19,20)
InChIKeyCBCDOVBYABWSSS-UHFFFAOYSA-N
XLogP2.52
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-2-hydroxybenzoyl)piperidine-2-carboxamide
CID 54943176
1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 107013626
(4-chloro-2-hydroxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 43176497
ethyl 1-(4-chloro-2-hydroxybenzoyl)piperidine-2-carboxylate
CID 43648357
2-[1-(4-chloro-2-hydroxybenzoyl)piperidin-2-yl]acetic acid
CID 61010246
(2R)-1-(2-chloro-5-hydroxybenzoyl)piperidine-2-carboxylic acid
CID 106500348
4-(4-chloro-2-hydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901277
1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid
CID 64558775
(4-chloro-2-hydroxyphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 60975104
1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid
CID 107731361
(2S)-1-(4-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 66263977
1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid
CID 81453685

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid (CID 64559155) is 1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)c1ccc(Cl)cc1O.
What is the InChIKey of 1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid?
The InChIKey is CBCDOVBYABWSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c15-9-5-6-10(12(17)8-9)13(18)16-7-3-1-2-4-11(16)14(19)20/h5-6,8,11,17H,1-4,7H2,(H,19,20).
What are the key properties of 1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid?
1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64559155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).