6-chloro-1H-indole-3-carbonitrile

C9H5ClN2 — CID 34177040

IUPAC6-chloro-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C9H5ClN2/c10-7-1-2-8-6(4-11)5-12-9(8)3-7/h1-3,5,12H
InChIKeyHLDCXNREKOGGFC-UHFFFAOYSA-N
MW176.61 g/mol
LogP2.69
Rot. Bonds

About 6-chloro-1H-indole-3-carbonitrile

6-chloro-1H-indole-3-carbonitrile (PubChem CID 34177040) has the molecular formula C9H5ClN2 and a molecular weight of 176.61 g/mol. Its IUPAC name is 6-chloro-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-1H-indole-3-carbonitrile
PubChem CID34177040
Molecular FormulaC9H5ClN2
Molecular Weight176.61 g/mol
Exact Mass176.01
IUPAC Name6-chloro-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C9H5ClN2/c10-7-1-2-8-6(4-11)5-12-9(8)3-7/h1-3,5,12H
InChIKeyHLDCXNREKOGGFC-UHFFFAOYSA-N
XLogP2.69
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.61
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1H-indole-3-carbonitrile?
The IUPAC name of 6-chloro-1H-indole-3-carbonitrile (CID 34177040) is 6-chloro-1H-indole-3-carbonitrile.
What is the SMILES notation for 6-chloro-1H-indole-3-carbonitrile?
The canonical SMILES for 6-chloro-1H-indole-3-carbonitrile is N#Cc1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1H-indole-3-carbonitrile?
The InChIKey is HLDCXNREKOGGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2/c10-7-1-2-8-6(4-11)5-12-9(8)3-7/h1-3,5,12H.
What are the key properties of 6-chloro-1H-indole-3-carbonitrile?
6-chloro-1H-indole-3-carbonitrile has a molecular weight of 176.61 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1H-indole-3-carbonitrile is sourced from PubChem (CID 34177040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).