2-(4-hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile

C12H10N2O — CID 91343811

IUPAC2-(4-hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile
SMILESC=c1c(C)c(O)c(C)cc1=C(C#N)C#N
InChIInChI=1S/C12H10N2O/c1-7-4-11(10(5-13)6-14)8(2)9(3)12(7)15/h4,15H,2H2,1,3H3
InChIKeyASTIEKQTZJDWQE-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.62
Rot. Bonds

About 2-(4-hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile

2-(4-hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile (PubChem CID 91343811) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(4-hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4-hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile
PubChem CID91343811
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name2-(4-hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile
SMILESC=c1c(C)c(O)c(C)cc1=C(C#N)C#N
InChIInChI=1S/C12H10N2O/c1-7-4-11(10(5-13)6-14)8(2)9(3)12(7)15/h4,15H,2H2,1,3H3
InChIKeyASTIEKQTZJDWQE-UHFFFAOYSA-N
XLogP0.62
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Fluoro-6-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carbonitrile
CID 163467942
4-Hydroxy-2-methylbenzene-6-ide-1-carbonitrile;yttrium
CID 60068937
5-hydroxy-3,7-dihydro-2H-indene-4-carbonitrile
CID 67192851
(1-Hydroxyphenylethylidene)malononitrile
CID 86747658
(3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile
CID 88580927
(E)-2-(1-hydroxyethenyl)-4,4-dimethylpent-2-enenitrile
CID 90452512
2-(4-Hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile
CID 90730960
(3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile
CID 134242142
(2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile
CID 134361097
(3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile
CID 134372053
6-Hydroxy-3-methylcyclohexa-1,5-diene-1-carbonitrile
CID 135215340
(3Z,5E)-5-(5-hydroxycyclohepta-1,4,6-trien-1-yl)-2-methylidenehepta-3,5-dienenitrile
CID 141816605

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile?
The IUPAC name of 2-(4-hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile (CID 91343811) is 2-(4-hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4-hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(4-hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile is C=c1c(C)c(O)c(C)cc1=C(C#N)C#N.
What is the InChIKey of 2-(4-hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile?
The InChIKey is ASTIEKQTZJDWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-7-4-11(10(5-13)6-14)8(2)9(3)12(7)15/h4,15H,2H2,1,3H3.
What are the key properties of 2-(4-hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile?
2-(4-hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile has a molecular weight of 198.22 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile is sourced from PubChem (CID 91343811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).