2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile

C15H13N3O — CID 82590710

IUPAC2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1ncc2c1CCCC2=O
InChIInChI=1S/C15H13N3O/c16-8-11-4-1-2-5-12(11)10-18-14-6-3-7-15(19)13(14)9-17-18/h1-2,4-5,9H,3,6-7,10H2
InChIKeySLDNHYNZAFUOKA-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.32
Rot. Bonds2

About 2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile

2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile (PubChem CID 82590710) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile
PubChem CID82590710
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1ncc2c1CCCC2=O
InChIInChI=1S/C15H13N3O/c16-8-11-4-1-2-5-12(11)10-18-14-6-3-7-15(19)13(14)9-17-18/h1-2,4-5,9H,3,6-7,10H2
InChIKeySLDNHYNZAFUOKA-UHFFFAOYSA-N
XLogP2.32
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile
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1-[(2-chlorophenyl)methyl]-4-oxo-6,7-dihydro-5H-indazole-3-carbonitrile
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2-[(3,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)methyl]benzonitrile
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2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile
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2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile
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2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile
CID 135247950

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile (CID 82590710) is 2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile is N#Cc1ccccc1Cn1ncc2c1CCCC2=O.
What is the InChIKey of 2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile?
The InChIKey is SLDNHYNZAFUOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c16-8-11-4-1-2-5-12(11)10-18-14-6-3-7-15(19)13(14)9-17-18/h1-2,4-5,9H,3,6-7,10H2.
What are the key properties of 2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile?
2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile has a molecular weight of 251.29 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 82590710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).