4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile

C12H12ClNO2 — CID 178146743

IUPAC4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile
SMILESC=C(C#N)C(O)C(O)c1ccc(Cl)cc1C
InChIInChI=1S/C12H12ClNO2/c1-7-5-9(13)3-4-10(7)12(16)11(15)8(2)6-14/h3-5,11-12,15-16H,2H2,1H3
InChIKeyYSOZCGVEVBFKKD-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.12
Rot. Bonds3

About 4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile

4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile (PubChem CID 178146743) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile
PubChem CID178146743
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile
SMILESC=C(C#N)C(O)C(O)c1ccc(Cl)cc1C
InChIInChI=1S/C12H12ClNO2/c1-7-5-9(13)3-4-10(7)12(16)11(15)8(2)6-14/h3-5,11-12,15-16H,2H2,1H3
InChIKeyYSOZCGVEVBFKKD-UHFFFAOYSA-N
XLogP2.12
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Chlorophenyl)ethane-1,2-diol
CID 101107
4-Chloro-2-methylbenzyl Alcohol
CID 2757669
(1R)-1-(4-chlorophenyl)ethane-1,2-diol
CID 9793974
(R)-(+)-4-Chloromandelonitrile
CID 9497658
3-(4-Chlorophenyl)-3-hydroxy-2-methylpropanenitrile
CID 12092601
2-(3-Chlorophenyl)-2-hydroxyacetonitrile
CID 13616588
3-(3-Chlorophenyl)-3-hydroxypropanenitrile
CID 13004554
2-((4-Chlorophenyl)(Hydroxy)Methyl)Acrylonitrile
CID 10397726
3-(2-Chlorophenyl)-3-hydroxypropanenitrile
CID 11975498
2-[(2-Chlorophenyl)-hydroxymethyl]prop-2-enenitrile
CID 11446859
2-[(2,4-Dichlorophenyl)-hydroxymethyl]prop-2-enenitrile
CID 11644285
Cyanosporaside E
CID 102195494

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile?
The IUPAC name of 4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile (CID 178146743) is 4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile.
What is the SMILES notation for 4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile?
The canonical SMILES for 4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile is C=C(C#N)C(O)C(O)c1ccc(Cl)cc1C.
What is the InChIKey of 4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile?
The InChIKey is YSOZCGVEVBFKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-7-5-9(13)3-4-10(7)12(16)11(15)8(2)6-14/h3-5,11-12,15-16H,2H2,1H3.
What are the key properties of 4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile?
4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile has a molecular weight of 237.69 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile is sourced from PubChem (CID 178146743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).