6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid

C13H12ClNO2 — CID 21452712

IUPAC6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
SMILESO=C(O)C1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C13H12ClNO2/c14-8-2-4-11-10(6-8)9-3-1-7(13(16)17)5-12(9)15-11/h2,4,6-7,15H,1,3,5H2,(H,16,17)
InChIKeyNXJTUXDOUWMCMQ-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.01
Rot. Bonds1

About 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid

6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid (PubChem CID 21452712) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
PubChem CID21452712
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
SMILESO=C(O)C1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C13H12ClNO2/c14-8-2-4-11-10(6-8)9-3-1-7(13(16)17)5-12(9)15-11/h2,4,6-7,15H,1,3,5H2,(H,16,17)
InChIKeyNXJTUXDOUWMCMQ-UHFFFAOYSA-N
XLogP3.01
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid?
The IUPAC name of 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid (CID 21452712) is 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid?
The canonical SMILES for 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid is O=C(O)C1CCc2c([nH]c3ccc(Cl)cc23)C1.
What is the InChIKey of 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid?
The InChIKey is NXJTUXDOUWMCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c14-8-2-4-11-10(6-8)9-3-1-7(13(16)17)5-12(9)15-11/h2,4,6-7,15H,1,3,5H2,(H,16,17).
What are the key properties of 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid?
6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid has a molecular weight of 249.70 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid is sourced from PubChem (CID 21452712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).