1H-indole-3-carbonyl cyanide

C10H6N2O — CID 11355722

IUPAC1H-indole-3-carbonyl cyanide
SMILESN#CC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C10H6N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H
InChIKeyYWKCWNQLRJKTBZ-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.87
Rot. Bonds1

About 1H-indole-3-carbonyl cyanide

1H-indole-3-carbonyl cyanide (PubChem CID 11355722) has the molecular formula C10H6N2O and a molecular weight of 170.17 g/mol. Its IUPAC name is 1H-indole-3-carbonyl cyanide.

Molecular Properties

Compound Name1H-indole-3-carbonyl cyanide
PubChem CID11355722
Molecular FormulaC10H6N2O
Molecular Weight170.17 g/mol
Exact Mass170.05
IUPAC Name1H-indole-3-carbonyl cyanide
SMILESN#CC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C10H6N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H
InChIKeyYWKCWNQLRJKTBZ-UHFFFAOYSA-N
XLogP1.87
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-indole-3-carbonyl cyanide?
The IUPAC name of 1H-indole-3-carbonyl cyanide (CID 11355722) is 1H-indole-3-carbonyl cyanide.
What is the SMILES notation for 1H-indole-3-carbonyl cyanide?
The canonical SMILES for 1H-indole-3-carbonyl cyanide is N#CC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 1H-indole-3-carbonyl cyanide?
The InChIKey is YWKCWNQLRJKTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H.
What are the key properties of 1H-indole-3-carbonyl cyanide?
1H-indole-3-carbonyl cyanide has a molecular weight of 170.17 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole-3-carbonyl cyanide is sourced from PubChem (CID 11355722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).