2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid

C14H16ClNO3 — CID 174237527

IUPAC2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid
SMILESO=Cc1ccc(Cl)cc1C1CCCCCN1C(=O)O
InChIInChI=1S/C14H16ClNO3/c15-11-6-5-10(9-17)12(8-11)13-4-2-1-3-7-16(13)14(18)19/h5-6,8-9,13H,1-4,7H2,(H,18,19)
InChIKeyPBOJYKBZWFFAAU-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.75
Rot. Bonds2

About 2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid

2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid (PubChem CID 174237527) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid
PubChem CID174237527
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid
SMILESO=Cc1ccc(Cl)cc1C1CCCCCN1C(=O)O
InChIInChI=1S/C14H16ClNO3/c15-11-6-5-10(9-17)12(8-11)13-4-2-1-3-7-16(13)14(18)19/h5-6,8-9,13H,1-4,7H2,(H,18,19)
InChIKeyPBOJYKBZWFFAAU-UHFFFAOYSA-N
XLogP3.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-acetylpiperidin-4-yl)-4-chlorobenzaldehyde
CID 88817221
2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid
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5-chloro-2-(2-methylazepan-1-yl)benzaldehyde
CID 114844359
(2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
CID 174160581
2-(4-methylphenyl)piperidine-1-carboxylic acid
CID 142773311
(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-cyclohexylmethanone
CID 110636324
2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidine-1-carboxylic acid
CID 146196818
[2-(2-chlorophenyl)pyrrolidin-1-yl]-phenylmethanone
CID 61061635
2-[4-(6-chloro-3-formyl-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylic acid
CID 141367656
(2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 79035391
1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 64559155
5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid
CID 154843204

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid?
The IUPAC name of 2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid (CID 174237527) is 2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid.
What is the SMILES notation for 2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid?
The canonical SMILES for 2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid is O=Cc1ccc(Cl)cc1C1CCCCCN1C(=O)O.
What is the InChIKey of 2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid?
The InChIKey is PBOJYKBZWFFAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-11-6-5-10(9-17)12(8-11)13-4-2-1-3-7-16(13)14(18)19/h5-6,8-9,13H,1-4,7H2,(H,18,19).
What are the key properties of 2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid?
2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid is sourced from PubChem (CID 174237527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).