4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile

C11H10ClNO — CID 93213479

IUPAC4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile
SMILESCc1cc(C(=O)CCC#N)ccc1Cl
InChIInChI=1S/C11H10ClNO/c1-8-7-9(4-5-10(8)12)11(14)3-2-6-13/h4-5,7H,2-3H2,1H3
InChIKeyUMNWORICGMFWFJ-UHFFFAOYSA-N
MW207.66 g/mol
LogP3.13
Rot. Bonds3

About 4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile

4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile (PubChem CID 93213479) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile
PubChem CID93213479
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile
SMILESCc1cc(C(=O)CCC#N)ccc1Cl
InChIInChI=1S/C11H10ClNO/c1-8-7-9(4-5-10(8)12)11(14)3-2-6-13/h4-5,7H,2-3H2,1H3
InChIKeyUMNWORICGMFWFJ-UHFFFAOYSA-N
XLogP3.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076500
1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one
CID 115802948
1-(4-chloro-3-methylphenyl)pent-4-en-1-one
CID 114974964
1-(4-chloro-3-methylphenyl)pent-3-yn-1-one
CID 114964954
3-azido-1-(4-chloro-3-methylphenyl)propan-1-one
CID 96000000
2-(4-bromophenyl)-1-(4-chloro-3-methylphenyl)ethanone
CID 113397199
[4-(4-chloro-3-methylbenzoyl)phenyl]-(4-chloro-3-methylphenyl)methanone
CID 5143805
3-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 2758063
1-(4-chloro-3-methylphenyl)ethanone;ethane
CID 143383173
4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile
CID 116862122
2-[4-(4-chloro-3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 115694750
4-(2,4-dichlorophenyl)-4-oxobutanenitrile
CID 43608235

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile?
The IUPAC name of 4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile (CID 93213479) is 4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile?
The canonical SMILES for 4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile is Cc1cc(C(=O)CCC#N)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile?
The InChIKey is UMNWORICGMFWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO/c1-8-7-9(4-5-10(8)12)11(14)3-2-6-13/h4-5,7H,2-3H2,1H3.
What are the key properties of 4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile?
4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile has a molecular weight of 207.66 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile is sourced from PubChem (CID 93213479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).