3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid

C12H14ClNO2 — CID 96591763

IUPAC3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid
SMILESCc1nc(Cl)c(C(=O)O)c2c1CCCCC2
InChIInChI=1S/C12H14ClNO2/c1-7-8-5-3-2-4-6-9(8)10(12(15)16)11(13)14-7/h2-6H2,1H3,(H,15,16)
InChIKeyRZULNCNXMJJVMA-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.01
Rot. Bonds1

About 3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid

3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid (PubChem CID 96591763) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid
PubChem CID96591763
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid
SMILESCc1nc(Cl)c(C(=O)O)c2c1CCCCC2
InChIInChI=1S/C12H14ClNO2/c1-7-8-5-3-2-4-6-9(8)10(12(15)16)11(13)14-7/h2-6H2,1H3,(H,15,16)
InChIKeyRZULNCNXMJJVMA-UHFFFAOYSA-N
XLogP3.01
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid
CID 96603656
5-bromo-6-chloro-2,4-dimethylpyridine-3-carboxylic acid
CID 83668119
3-chloro-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-4-carboxylic acid
CID 96612804
1,4-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid
CID 63462653
7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile
CID 82624606
cyclohexene-1,2-dicarboxylic acid
CID 6958
2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 20676172
2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 171787705
2,3-diamino-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carboxylic acid
CID 82392376
3-(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)propanoic acid
CID 105494737
7-bromo-5-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 55192211
2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 82192292

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid?
The IUPAC name of 3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid (CID 96591763) is 3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid?
The canonical SMILES for 3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid is Cc1nc(Cl)c(C(=O)O)c2c1CCCCC2.
What is the InChIKey of 3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid?
The InChIKey is RZULNCNXMJJVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-7-8-5-3-2-4-6-9(8)10(12(15)16)11(13)14-7/h2-6H2,1H3,(H,15,16).
What are the key properties of 3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid?
3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid has a molecular weight of 239.70 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid is sourced from PubChem (CID 96591763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).