3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid

C16H20ClNO2 — CID 77021449

IUPAC3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid
SMILESCC1CCCCCN1c1cccc(Cl)c1C=CC(=O)O
InChIInChI=1S/C16H20ClNO2/c1-12-6-3-2-4-11-18(12)15-8-5-7-14(17)13(15)9-10-16(19)20/h5,7-10,12H,2-4,6,11H2,1H3,(H,19,20)
InChIKeyLYLUNMVKQSEFGM-UHFFFAOYSA-N
MW293.79 g/mol
LogP4.21
Rot. Bonds3

About 3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid

3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid (PubChem CID 77021449) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid
PubChem CID77021449
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid
SMILESCC1CCCCCN1c1cccc(Cl)c1C=CC(=O)O
InChIInChI=1S/C16H20ClNO2/c1-12-6-3-2-4-11-18(12)15-8-5-7-14(17)13(15)9-10-16(19)20/h5,7-10,12H,2-4,6,11H2,1H3,(H,19,20)
InChIKeyLYLUNMVKQSEFGM-UHFFFAOYSA-N
XLogP4.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 114069561
3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 79184454
(E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid
CID 115560761
(E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid
CID 109375834
(E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
CID 109375802
(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid
CID 82928444
[2-chloro-6-(2-methylpyrrolidin-1-yl)phenyl]methanol
CID 60974509
2-amino-3-(2-methylazepan-1-yl)benzamide
CID 113333036
3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76936659
2-(2-carboxyethenyl)-3-chlorobenzoic acid
CID 169460610
3-[3,5-difluoro-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76983560
1-[2-(2-methylazepan-1-yl)phenyl]propan-1-one
CID 112677458

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid (CID 77021449) is 3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid is CC1CCCCCN1c1cccc(Cl)c1C=CC(=O)O.
What is the InChIKey of 3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is LYLUNMVKQSEFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-12-6-3-2-4-11-18(12)15-8-5-7-14(17)13(15)9-10-16(19)20/h5,7-10,12H,2-4,6,11H2,1H3,(H,19,20).
What are the key properties of 3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid?
3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 293.79 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77021449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).