4-(2-indazol-1-ylacetyl)benzonitrile

C16H11N3O — CID 62141504

IUPAC4-(2-indazol-1-ylacetyl)benzonitrile
SMILESN#Cc1ccc(C(=O)Cn2ncc3ccccc32)cc1
InChIInChI=1S/C16H11N3O/c17-9-12-5-7-13(8-6-12)16(20)11-19-15-4-2-1-3-14(15)10-18-19/h1-8,10H,11H2
InChIKeySUJNECZDUBBLSA-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.79
Rot. Bonds3

About 4-(2-indazol-1-ylacetyl)benzonitrile

4-(2-indazol-1-ylacetyl)benzonitrile (PubChem CID 62141504) has the molecular formula C16H11N3O and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-(2-indazol-1-ylacetyl)benzonitrile.

Molecular Properties

Compound Name4-(2-indazol-1-ylacetyl)benzonitrile
PubChem CID62141504
Molecular FormulaC16H11N3O
Molecular Weight261.28 g/mol
Exact Mass261.09
IUPAC Name4-(2-indazol-1-ylacetyl)benzonitrile
SMILESN#Cc1ccc(C(=O)Cn2ncc3ccccc32)cc1
InChIInChI=1S/C16H11N3O/c17-9-12-5-7-13(8-6-12)16(20)11-19-15-4-2-1-3-14(15)10-18-19/h1-8,10H,11H2
InChIKeySUJNECZDUBBLSA-UHFFFAOYSA-N
XLogP2.79
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-indazol-1-ylacetyl)benzonitrile?
The IUPAC name of 4-(2-indazol-1-ylacetyl)benzonitrile (CID 62141504) is 4-(2-indazol-1-ylacetyl)benzonitrile.
What is the SMILES notation for 4-(2-indazol-1-ylacetyl)benzonitrile?
The canonical SMILES for 4-(2-indazol-1-ylacetyl)benzonitrile is N#Cc1ccc(C(=O)Cn2ncc3ccccc32)cc1.
What is the InChIKey of 4-(2-indazol-1-ylacetyl)benzonitrile?
The InChIKey is SUJNECZDUBBLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O/c17-9-12-5-7-13(8-6-12)16(20)11-19-15-4-2-1-3-14(15)10-18-19/h1-8,10H,11H2.
What are the key properties of 4-(2-indazol-1-ylacetyl)benzonitrile?
4-(2-indazol-1-ylacetyl)benzonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-indazol-1-ylacetyl)benzonitrile is sourced from PubChem (CID 62141504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).