(E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile

C11H9NO2 — CID 155671839

IUPAC(E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile
SMILESCc1ccc(O)c(C(=O)/C=C/C#N)c1
InChIInChI=1S/C11H9NO2/c1-8-4-5-11(14)9(7-8)10(13)3-2-6-12/h2-5,7,14H,1H3/b3-2+
InChIKeyRUKCUYYLIBOBOV-NSCUHMNNSA-N
MW187.20 g/mol
LogP1.96
Rot. Bonds2

About (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile

(E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile (PubChem CID 155671839) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile.

Molecular Properties

Compound Name(E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile
PubChem CID155671839
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name(E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile
SMILESCc1ccc(O)c(C(=O)/C=C/C#N)c1
InChIInChI=1S/C11H9NO2/c1-8-4-5-11(14)9(7-8)10(13)3-2-6-12/h2-5,7,14H,1H3/b3-2+
InChIKeyRUKCUYYLIBOBOV-NSCUHMNNSA-N
XLogP1.96
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate
CID 82550154
(Z)-3-(dimethylamino)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 98338444
(E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile
CID 15563567
(E)-1-(2-hydroxy-5-methylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 13145088
1-(2,5-dihydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 71334768
(E)-1-(2-hydroxy-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 10733419
potassium 2-hydroxy-5-methylbenzoate
CID 67847974
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 2780965
(E)-3-(3-bromo-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 7223074
N-(4-cyanophenyl)-2-hydroxy-5-methylbenzamide
CID 5274068
3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 7307869
2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenol
CID 135641577

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile?
The IUPAC name of (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile (CID 155671839) is (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile.
What is the SMILES notation for (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile?
The canonical SMILES for (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile is Cc1ccc(O)c(C(=O)/C=C/C#N)c1.
What is the InChIKey of (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile?
The InChIKey is RUKCUYYLIBOBOV-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H9NO2/c1-8-4-5-11(14)9(7-8)10(13)3-2-6-12/h2-5,7,14H,1H3/b3-2+.
What are the key properties of (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile?
(E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile has a molecular weight of 187.20 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile is sourced from PubChem (CID 155671839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).