3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile

C12H14ClNO2 — CID 171893855

IUPAC3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1C(O)C(O)CCCl
InChIInChI=1S/C12H14ClNO2/c1-8-2-3-9(7-14)6-10(8)12(16)11(15)4-5-13/h2-3,6,11-12,15-16H,4-5H2,1H3
InChIKeyJEMBBSKUNVUHII-UHFFFAOYSA-N
MW239.70 g/mol
LogP1.89
Rot. Bonds4

About 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile

3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile (PubChem CID 171893855) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile
PubChem CID171893855
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1C(O)C(O)CCCl
InChIInChI=1S/C12H14ClNO2/c1-8-2-3-9(7-14)6-10(8)12(16)11(15)4-5-13/h2-3,6,11-12,15-16H,4-5H2,1H3
InChIKeyJEMBBSKUNVUHII-UHFFFAOYSA-N
XLogP1.89
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883104
4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
CID 171893826
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817915
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105
4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile
CID 171874110
3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890237
4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile
CID 171872790
ethyl 4-(4-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897439
5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile
CID 171893773
tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832172
1-(2,5-dimethylphenyl)butane-1,2,4-triol
CID 171871856

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile?
The IUPAC name of 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile (CID 171893855) is 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile?
The canonical SMILES for 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1C(O)C(O)CCCl.
What is the InChIKey of 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile?
The InChIKey is JEMBBSKUNVUHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8-2-3-9(7-14)6-10(8)12(16)11(15)4-5-13/h2-3,6,11-12,15-16H,4-5H2,1H3.
What are the key properties of 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile?
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile has a molecular weight of 239.70 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile is sourced from PubChem (CID 171893855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).