3-formyl-2H-indazole-4-carbonitrile

C9H5N3O — CID 23033416

IUPAC3-formyl-2H-indazole-4-carbonitrile
SMILESN#Cc1cccc2n[nH]c(C=O)c12
InChIInChI=1S/C9H5N3O/c10-4-6-2-1-3-7-9(6)8(5-13)12-11-7/h1-3,5H,(H,11,12)
InChIKeyKVSWGCCMZUFBAO-UHFFFAOYSA-N
MW171.16 g/mol
LogP1.25
Rot. Bonds1

About 3-formyl-2H-indazole-4-carbonitrile

3-formyl-2H-indazole-4-carbonitrile (PubChem CID 23033416) has the molecular formula C9H5N3O and a molecular weight of 171.16 g/mol. Its IUPAC name is 3-formyl-2H-indazole-4-carbonitrile.

Molecular Properties

Compound Name3-formyl-2H-indazole-4-carbonitrile
PubChem CID23033416
Molecular FormulaC9H5N3O
Molecular Weight171.16 g/mol
Exact Mass171.04
IUPAC Name3-formyl-2H-indazole-4-carbonitrile
SMILESN#Cc1cccc2n[nH]c(C=O)c12
InChIInChI=1S/C9H5N3O/c10-4-6-2-1-3-7-9(6)8(5-13)12-11-7/h1-3,5H,(H,11,12)
InChIKeyKVSWGCCMZUFBAO-UHFFFAOYSA-N
XLogP1.25
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-2H-indazole-4-carbonitrile?
The IUPAC name of 3-formyl-2H-indazole-4-carbonitrile (CID 23033416) is 3-formyl-2H-indazole-4-carbonitrile.
What is the SMILES notation for 3-formyl-2H-indazole-4-carbonitrile?
The canonical SMILES for 3-formyl-2H-indazole-4-carbonitrile is N#Cc1cccc2n[nH]c(C=O)c12.
What is the InChIKey of 3-formyl-2H-indazole-4-carbonitrile?
The InChIKey is KVSWGCCMZUFBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O/c10-4-6-2-1-3-7-9(6)8(5-13)12-11-7/h1-3,5H,(H,11,12).
What are the key properties of 3-formyl-2H-indazole-4-carbonitrile?
3-formyl-2H-indazole-4-carbonitrile has a molecular weight of 171.16 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2H-indazole-4-carbonitrile is sourced from PubChem (CID 23033416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).