4-(3-oxopentan-2-yl)benzonitrile

C12H13NO — CID 137429446

IUPAC4-(3-oxopentan-2-yl)benzonitrile
SMILESCCC(=O)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C12H13NO/c1-3-12(14)9(2)11-6-4-10(8-13)5-7-11/h4-7,9H,3H2,1-2H3
InChIKeyMTIHCEGZDNOULE-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.64
Rot. Bonds3

About 4-(3-oxopentan-2-yl)benzonitrile

4-(3-oxopentan-2-yl)benzonitrile (PubChem CID 137429446) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-(3-oxopentan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-oxopentan-2-yl)benzonitrile
PubChem CID137429446
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name4-(3-oxopentan-2-yl)benzonitrile
SMILESCCC(=O)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C12H13NO/c1-3-12(14)9(2)11-6-4-10(8-13)5-7-11/h4-7,9H,3H2,1-2H3
InChIKeyMTIHCEGZDNOULE-UHFFFAOYSA-N
XLogP2.64
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

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Related Compounds

(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
2-(4-aminophenyl)pentan-3-one
CID 130817117
4-(3-oxopentan-2-yloxy)benzonitrile
CID 64866744
4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile
CID 70608010
2-(4-propoxyphenyl)pentan-3-one
CID 79307354
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
4-[1-(4-cyanophenyl)propyl]benzonitrile
CID 143564661
3-propanoyloxybutan-2-yl 4-cyanobenzoate
CID 54359860
2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid
CID 65065694
(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 79024420
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxopentan-2-yl)benzonitrile?
The IUPAC name of 4-(3-oxopentan-2-yl)benzonitrile (CID 137429446) is 4-(3-oxopentan-2-yl)benzonitrile.
What is the SMILES notation for 4-(3-oxopentan-2-yl)benzonitrile?
The canonical SMILES for 4-(3-oxopentan-2-yl)benzonitrile is CCC(=O)C(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-(3-oxopentan-2-yl)benzonitrile?
The InChIKey is MTIHCEGZDNOULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-3-12(14)9(2)11-6-4-10(8-13)5-7-11/h4-7,9H,3H2,1-2H3.
What are the key properties of 4-(3-oxopentan-2-yl)benzonitrile?
4-(3-oxopentan-2-yl)benzonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxopentan-2-yl)benzonitrile is sourced from PubChem (CID 137429446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).