1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid

C10H16ClNO2 — CID 77047205

IUPAC1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1CC=CCl
InChIInChI=1S/C10H16ClNO2/c11-6-4-8-12-7-3-1-2-5-9(12)10(13)14/h4,6,9H,1-3,5,7-8H2,(H,13,14)
InChIKeyOCVRWAGDCHITBM-UHFFFAOYSA-N
MW217.70 g/mol
LogP2.07
Rot. Bonds3

About 1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid

1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid (PubChem CID 77047205) has the molecular formula C10H16ClNO2 and a molecular weight of 217.70 g/mol. Its IUPAC name is 1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid
PubChem CID77047205
Molecular FormulaC10H16ClNO2
Molecular Weight217.70 g/mol
Exact Mass217.09
IUPAC Name1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1CC=CCl
InChIInChI=1S/C10H16ClNO2/c11-6-4-8-12-7-3-1-2-5-9(12)10(13)14/h4,6,9H,1-3,5,7-8H2,(H,13,14)
InChIKeyOCVRWAGDCHITBM-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylbut-2-enyl)piperidine-2-carboxylic acid
CID 43441382
1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid
CID 106439274
(2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid
CID 69407633
(2S)-1-[(E)-4-methylpent-2-enyl]pyrrolidine-2-carboxylic acid
CID 155262305
1-prop-2-ynylazepane-2-carboxylic acid
CID 64563153
1-(4-hydroxybutyl)azepane-2-carboxylic acid
CID 64563148
1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564718
1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylic acid
CID 43442189
(2R)-1-prop-2-ynylpiperidine-2-carboxylic acid
CID 28819925
1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid
CID 64562379
1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride
CID 70009181
1-[(Z)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride
CID 70010385

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid (CID 77047205) is 1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1CC=CCl.
What is the InChIKey of 1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid?
The InChIKey is OCVRWAGDCHITBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO2/c11-6-4-8-12-7-3-1-2-5-9(12)10(13)14/h4,6,9H,1-3,5,7-8H2,(H,13,14).
What are the key properties of 1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid?
1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid has a molecular weight of 217.70 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid is sourced from PubChem (CID 77047205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).