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

C11H9NO — CID 15563567

IUPAC(E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile
SMILESCc1ccc(C(=O)/C=C/C#N)cc1
InChIInChI=1S/C11H9NO/c1-9-4-6-10(7-5-9)11(13)3-2-8-12/h2-7H,1H3/b3-2+
InChIKeyKMSSWUBQRCYJND-NSCUHMNNSA-N
MW171.20 g/mol
LogP2.26
Rot. Bonds2

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

(E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile (PubChem CID 15563567) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is (E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile.

Molecular Properties

Compound Name(E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile
PubChem CID15563567
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name(E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile
SMILESCc1ccc(C(=O)/C=C/C#N)cc1
InChIInChI=1S/C11H9NO/c1-9-4-6-10(7-5-9)11(13)3-2-8-12/h2-7H,1H3/b3-2+
InChIKeyKMSSWUBQRCYJND-NSCUHMNNSA-N
XLogP2.26
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile?
The IUPAC name of (E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile (CID 15563567) is (E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile.
What is the SMILES notation for (E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile?
The canonical SMILES for (E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile is Cc1ccc(C(=O)/C=C/C#N)cc1.
What is the InChIKey of (E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile?
The InChIKey is KMSSWUBQRCYJND-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H9NO/c1-9-4-6-10(7-5-9)11(13)3-2-8-12/h2-7H,1H3/b3-2+.
What are the key properties of (E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile?
(E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile has a molecular weight of 171.20 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile is sourced from PubChem (CID 15563567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).