1-(3-methylbenzoyl)indazole-3-carbonitrile

C16H11N3O — CID 71818549

IUPAC1-(3-methylbenzoyl)indazole-3-carbonitrile
SMILESCc1cccc(C(=O)n2nc(C#N)c3ccccc32)c1
InChIInChI=1S/C16H11N3O/c1-11-5-4-6-12(9-11)16(20)19-15-8-3-2-7-13(15)14(10-17)18-19/h2-9H,1H3
InChIKeyKRFSMLDUZFVINX-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.90
Rot. Bonds1

About 1-(3-methylbenzoyl)indazole-3-carbonitrile

1-(3-methylbenzoyl)indazole-3-carbonitrile (PubChem CID 71818549) has the molecular formula C16H11N3O and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(3-methylbenzoyl)indazole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbenzoyl)indazole-3-carbonitrile
PubChem CID71818549
Molecular FormulaC16H11N3O
Molecular Weight261.28 g/mol
Exact Mass261.09
IUPAC Name1-(3-methylbenzoyl)indazole-3-carbonitrile
SMILESCc1cccc(C(=O)n2nc(C#N)c3ccccc32)c1
InChIInChI=1S/C16H11N3O/c1-11-5-4-6-12(9-11)16(20)19-15-8-3-2-7-13(15)14(10-17)18-19/h2-9H,1H3
InChIKeyKRFSMLDUZFVINX-UHFFFAOYSA-N
XLogP2.90
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbenzoyl)indazole-3-carbonitrile?
The IUPAC name of 1-(3-methylbenzoyl)indazole-3-carbonitrile (CID 71818549) is 1-(3-methylbenzoyl)indazole-3-carbonitrile.
What is the SMILES notation for 1-(3-methylbenzoyl)indazole-3-carbonitrile?
The canonical SMILES for 1-(3-methylbenzoyl)indazole-3-carbonitrile is Cc1cccc(C(=O)n2nc(C#N)c3ccccc32)c1.
What is the InChIKey of 1-(3-methylbenzoyl)indazole-3-carbonitrile?
The InChIKey is KRFSMLDUZFVINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O/c1-11-5-4-6-12(9-11)16(20)19-15-8-3-2-7-13(15)14(10-17)18-19/h2-9H,1H3.
What are the key properties of 1-(3-methylbenzoyl)indazole-3-carbonitrile?
1-(3-methylbenzoyl)indazole-3-carbonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbenzoyl)indazole-3-carbonitrile is sourced from PubChem (CID 71818549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).