4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile

C12H15NO — CID 130655462

IUPAC4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile
SMILESCc1cccc(C(O)CCC#N)c1C
InChIInChI=1S/C12H15NO/c1-9-5-3-6-11(10(9)2)12(14)7-4-8-13/h3,5-6,12,14H,4,7H2,1-2H3
InChIKeyXYWVHONFVPFAMG-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.64
Rot. Bonds3

About 4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile

4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile (PubChem CID 130655462) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile
PubChem CID130655462
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile
SMILESCc1cccc(C(O)CCC#N)c1C
InChIInChI=1S/C12H15NO/c1-9-5-3-6-11(10(9)2)12(14)7-4-8-13/h3,5-6,12,14H,4,7H2,1-2H3
InChIKeyXYWVHONFVPFAMG-UHFFFAOYSA-N
XLogP2.64
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dimethylphenyl)octan-1-ol
CID 63900365
4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile
CID 82075433
1-(2,3-dimethylphenyl)-2-methylsulfanylethanol
CID 62692978
1-(2,3-dimethylphenyl)-2-methylsulfonylethanol
CID 115601467
4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile
CID 82082214
1-(3-bromo-2-methylphenyl)pent-4-yn-1-ol
CID 115799431
2-cyclopentyl-1-(2,3-dimethylphenyl)ethanol
CID 65148302
1-(2,3-dimethylphenyl)-3-phenylbutan-1-ol
CID 63899543
1-(2,3-dimethylphenyl)-2-methylpropan-1-ol
CID 22486887
1-(2,3-dimethylphenyl)-2-(5-ethylthiophen-2-yl)ethanol
CID 65148352
2-(dimethylamino)-2-(2,3-dimethylphenyl)acetonitrile
CID 14740407
1-(2,3-dimethylphenyl)-2-methylbutan-1-ol
CID 63719064

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile?
The IUPAC name of 4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile (CID 130655462) is 4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile?
The canonical SMILES for 4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile is Cc1cccc(C(O)CCC#N)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile?
The InChIKey is XYWVHONFVPFAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9-5-3-6-11(10(9)2)12(14)7-4-8-13/h3,5-6,12,14H,4,7H2,1-2H3.
What are the key properties of 4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile?
4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile is sourced from PubChem (CID 130655462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).