3-[(5E)-5-hydroxyimino-2-(2-methylpropyl)cyclopenten-1-yl]benzonitrile

C16H18N2O — CID 11521687

IUPAC3-[(5E)-5-hydroxyimino-2-(2-methylpropyl)cyclopenten-1-yl]benzonitrile
SMILESCC(C)CC1=C(c2cccc(C#N)c2)/C(=N/O)CC1
InChIInChI=1S/C16H18N2O/c1-11(2)8-14-6-7-15(18-19)16(14)13-5-3-4-12(9-13)10-17/h3-5,9,11,19H,6-8H2,1-2H3/b18-15+
InChIKeyJUEBBXIKKUSWGS-OBGWFSINSA-N
MW254.33 g/mol
LogP3.98
Rot. Bonds3

About 3-[(5E)-5-hydroxyimino-2-(2-methylpropyl)cyclopenten-1-yl]benzonitrile

3-[(5E)-5-hydroxyimino-2-(2-methylpropyl)cyclopenten-1-yl]benzonitrile (PubChem CID 11521687) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[(5E)-5-hydroxyimino-2-(2-methylpropyl)cyclopenten-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[(5E)-5-hydroxyimino-2-(2-methylpropyl)cyclopenten-1-yl]benzonitrile
PubChem CID11521687
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name3-[(5E)-5-hydroxyimino-2-(2-methylpropyl)cyclopenten-1-yl]benzonitrile
SMILESCC(C)CC1=C(c2cccc(C#N)c2)/C(=N/O)CC1
InChIInChI=1S/C16H18N2O/c1-11(2)8-14-6-7-15(18-19)16(14)13-5-3-4-12(9-13)10-17/h3-5,9,11,19H,6-8H2,1-2H3/b18-15+
InChIKeyJUEBBXIKKUSWGS-OBGWFSINSA-N
XLogP3.98
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-hydroxyimino-2-(2-methylpropyl)cyclopenten-1-yl]benzonitrile?
The IUPAC name of 3-[(5E)-5-hydroxyimino-2-(2-methylpropyl)cyclopenten-1-yl]benzonitrile (CID 11521687) is 3-[(5E)-5-hydroxyimino-2-(2-methylpropyl)cyclopenten-1-yl]benzonitrile.
What is the SMILES notation for 3-[(5E)-5-hydroxyimino-2-(2-methylpropyl)cyclopenten-1-yl]benzonitrile?
The canonical SMILES for 3-[(5E)-5-hydroxyimino-2-(2-methylpropyl)cyclopenten-1-yl]benzonitrile is CC(C)CC1=C(c2cccc(C#N)c2)/C(=N/O)CC1.
What is the InChIKey of 3-[(5E)-5-hydroxyimino-2-(2-methylpropyl)cyclopenten-1-yl]benzonitrile?
The InChIKey is JUEBBXIKKUSWGS-OBGWFSINSA-N. The full InChI is InChI=1S/C16H18N2O/c1-11(2)8-14-6-7-15(18-19)16(14)13-5-3-4-12(9-13)10-17/h3-5,9,11,19H,6-8H2,1-2H3/b18-15+.
What are the key properties of 3-[(5E)-5-hydroxyimino-2-(2-methylpropyl)cyclopenten-1-yl]benzonitrile?
3-[(5E)-5-hydroxyimino-2-(2-methylpropyl)cyclopenten-1-yl]benzonitrile has a molecular weight of 254.33 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-hydroxyimino-2-(2-methylpropyl)cyclopenten-1-yl]benzonitrile is sourced from PubChem (CID 11521687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).