3-iodo-1H-indole-2-carbonitrile

C9H5IN2 — CID 11043753

IUPAC3-iodo-1H-indole-2-carbonitrile
SMILESN#Cc1[nH]c2ccccc2c1I
InChIInChI=1S/C9H5IN2/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4,12H
InChIKeyLZEVAWNETZNAGR-UHFFFAOYSA-N
MW268.06 g/mol
LogP2.64
Rot. Bonds

About 3-iodo-1H-indole-2-carbonitrile

3-iodo-1H-indole-2-carbonitrile (PubChem CID 11043753) has the molecular formula C9H5IN2 and a molecular weight of 268.06 g/mol. Its IUPAC name is 3-iodo-1H-indole-2-carbonitrile.

Molecular Properties

Compound Name3-iodo-1H-indole-2-carbonitrile
PubChem CID11043753
Molecular FormulaC9H5IN2
Molecular Weight268.06 g/mol
Exact Mass267.95
IUPAC Name3-iodo-1H-indole-2-carbonitrile
SMILESN#Cc1[nH]c2ccccc2c1I
InChIInChI=1S/C9H5IN2/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4,12H
InChIKeyLZEVAWNETZNAGR-UHFFFAOYSA-N
XLogP2.64
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.06
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-1H-indole-2-carbonitrile?
The IUPAC name of 3-iodo-1H-indole-2-carbonitrile (CID 11043753) is 3-iodo-1H-indole-2-carbonitrile.
What is the SMILES notation for 3-iodo-1H-indole-2-carbonitrile?
The canonical SMILES for 3-iodo-1H-indole-2-carbonitrile is N#Cc1[nH]c2ccccc2c1I.
What is the InChIKey of 3-iodo-1H-indole-2-carbonitrile?
The InChIKey is LZEVAWNETZNAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5IN2/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4,12H.
What are the key properties of 3-iodo-1H-indole-2-carbonitrile?
3-iodo-1H-indole-2-carbonitrile has a molecular weight of 268.06 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1H-indole-2-carbonitrile is sourced from PubChem (CID 11043753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).