(4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile

C9H9NO — CID 10080538

IUPAC(4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile
SMILESC/C=C1/CC(C)=C(C#N)C1=O
InChIInChI=1S/C9H9NO/c1-3-7-4-6(2)8(5-10)9(7)11/h3H,4H2,1-2H3/b7-3-
InChIKeyVHISRSMYQSQIQG-CLTKARDFSA-N
MW147.18 g/mol
LogP1.75
Rot. Bonds

About (4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile

(4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile (PubChem CID 10080538) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is (4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile.

Molecular Properties

Compound Name(4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile
PubChem CID10080538
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name(4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile
SMILESC/C=C1/CC(C)=C(C#N)C1=O
InChIInChI=1S/C9H9NO/c1-3-7-4-6(2)8(5-10)9(7)11/h3H,4H2,1-2H3/b7-3-
InChIKeyVHISRSMYQSQIQG-CLTKARDFSA-N
XLogP1.75
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile?
The IUPAC name of (4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile (CID 10080538) is (4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile.
What is the SMILES notation for (4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile?
The canonical SMILES for (4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile is C/C=C1/CC(C)=C(C#N)C1=O.
What is the InChIKey of (4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile?
The InChIKey is VHISRSMYQSQIQG-CLTKARDFSA-N. The full InChI is InChI=1S/C9H9NO/c1-3-7-4-6(2)8(5-10)9(7)11/h3H,4H2,1-2H3/b7-3-.
What are the key properties of (4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile?
(4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile has a molecular weight of 147.18 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile is sourced from PubChem (CID 10080538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).