2-formyl-3H-indazole-1-carbonitrile

C9H7N3O — CID 87131655

IUPAC2-formyl-3H-indazole-1-carbonitrile
SMILESN#CN1c2ccccc2CN1C=O
InChIInChI=1S/C9H7N3O/c10-6-12-9-4-2-1-3-8(9)5-11(12)7-13/h1-4,7H,5H2
InChIKeyLXQFTEZXZJCORV-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.86
Rot. Bonds1

About 2-formyl-3H-indazole-1-carbonitrile

2-formyl-3H-indazole-1-carbonitrile (PubChem CID 87131655) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-formyl-3H-indazole-1-carbonitrile.

Molecular Properties

Compound Name2-formyl-3H-indazole-1-carbonitrile
PubChem CID87131655
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name2-formyl-3H-indazole-1-carbonitrile
SMILESN#CN1c2ccccc2CN1C=O
InChIInChI=1S/C9H7N3O/c10-6-12-9-4-2-1-3-8(9)5-11(12)7-13/h1-4,7H,5H2
InChIKeyLXQFTEZXZJCORV-UHFFFAOYSA-N
XLogP0.86
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-3H-indazole-1-carbonitrile?
The IUPAC name of 2-formyl-3H-indazole-1-carbonitrile (CID 87131655) is 2-formyl-3H-indazole-1-carbonitrile.
What is the SMILES notation for 2-formyl-3H-indazole-1-carbonitrile?
The canonical SMILES for 2-formyl-3H-indazole-1-carbonitrile is N#CN1c2ccccc2CN1C=O.
What is the InChIKey of 2-formyl-3H-indazole-1-carbonitrile?
The InChIKey is LXQFTEZXZJCORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c10-6-12-9-4-2-1-3-8(9)5-11(12)7-13/h1-4,7H,5H2.
What are the key properties of 2-formyl-3H-indazole-1-carbonitrile?
2-formyl-3H-indazole-1-carbonitrile has a molecular weight of 173.17 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3H-indazole-1-carbonitrile is sourced from PubChem (CID 87131655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).