4-(5-oxopentan-2-yl)benzonitrile

C12H13NO — CID 15818332

IUPAC4-(5-oxopentan-2-yl)benzonitrile
SMILESCC(CCC=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H13NO/c1-10(3-2-8-14)12-6-4-11(9-13)5-7-12/h4-8,10H,2-3H2,1H3
InChIKeyNEVKVMHOIVCVGK-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.64
Rot. Bonds4

About 4-(5-oxopentan-2-yl)benzonitrile

4-(5-oxopentan-2-yl)benzonitrile (PubChem CID 15818332) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-(5-oxopentan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-oxopentan-2-yl)benzonitrile
PubChem CID15818332
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name4-(5-oxopentan-2-yl)benzonitrile
SMILESCC(CCC=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H13NO/c1-10(3-2-8-14)12-6-4-11(9-13)5-7-12/h4-8,10H,2-3H2,1H3
InChIKeyNEVKVMHOIVCVGK-UHFFFAOYSA-N
XLogP2.64
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-1-aminopropan-2-yl]benzonitrile
CID 139426388
4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile
CID 71129166
4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile
CID 83927493
3-chloro-5-[5-(4-cyanophenyl)hexan-2-yl]pyridine-2-carbonitrile
CID 146606523
4-[(2R)-3-methylbutan-2-yl]benzonitrile
CID 89060357
4-(1-aminoethyl)benzonitrile
CID 11544790
4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile
CID 116996793
2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid
CID 65065694
4-[1-(4-cyanophenyl)propyl]benzonitrile
CID 143564661
4-(3-oxopentan-2-yl)benzonitrile
CID 137429446
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
4-(1-cyano-2-hydroxypropyl)benzonitrile
CID 90078922

Frequently Asked Questions

What is the IUPAC name of 4-(5-oxopentan-2-yl)benzonitrile?
The IUPAC name of 4-(5-oxopentan-2-yl)benzonitrile (CID 15818332) is 4-(5-oxopentan-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-oxopentan-2-yl)benzonitrile?
The canonical SMILES for 4-(5-oxopentan-2-yl)benzonitrile is CC(CCC=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(5-oxopentan-2-yl)benzonitrile?
The InChIKey is NEVKVMHOIVCVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-10(3-2-8-14)12-6-4-11(9-13)5-7-12/h4-8,10H,2-3H2,1H3.
What are the key properties of 4-(5-oxopentan-2-yl)benzonitrile?
4-(5-oxopentan-2-yl)benzonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxopentan-2-yl)benzonitrile is sourced from PubChem (CID 15818332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).