(3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile

C14H13NO — CID 144813061

IUPAC(3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C\C(=C)c1ccc(O)cc1C
InChIInChI=1S/C14H13NO/c1-10(9-15)4-5-11(2)14-7-6-13(16)8-12(14)3/h4-8,16H,1-2H2,3H3/b5-4-
InChIKeyDMACKBOTJROVDL-PLNGDYQASA-N
MW211.26 g/mol
LogP3.35
Rot. Bonds3

About (3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile

(3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile (PubChem CID 144813061) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is (3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile
PubChem CID144813061
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name(3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C\C(=C)c1ccc(O)cc1C
InChIInChI=1S/C14H13NO/c1-10(9-15)4-5-11(2)14-7-6-13(16)8-12(14)3/h4-8,16H,1-2H2,3H3/b5-4-
InChIKeyDMACKBOTJROVDL-PLNGDYQASA-N
XLogP3.35
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile?
The IUPAC name of (3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile (CID 144813061) is (3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile?
The canonical SMILES for (3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile is C=C(C#N)/C=C\C(=C)c1ccc(O)cc1C.
What is the InChIKey of (3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile?
The InChIKey is DMACKBOTJROVDL-PLNGDYQASA-N. The full InChI is InChI=1S/C14H13NO/c1-10(9-15)4-5-11(2)14-7-6-13(16)8-12(14)3/h4-8,16H,1-2H2,3H3/b5-4-.
What are the key properties of (3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile?
(3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 211.26 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 144813061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).