(3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile

C14H18N2O — CID 24814561

IUPAC(3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile
SMILESCCC/C(=N/OC)C(C#N)c1ccc(C)cc1
InChIInChI=1S/C14H18N2O/c1-4-5-14(16-17-3)13(10-15)12-8-6-11(2)7-9-12/h6-9,13H,4-5H2,1-3H3/b16-14-
InChIKeyIOXAXVGWHKHTCI-PEZBUJJGSA-N
MW230.31 g/mol
LogP3.40
Rot. Bonds5

About (3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile

(3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile (PubChem CID 24814561) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile.

Molecular Properties

Compound Name(3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile
PubChem CID24814561
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile
SMILESCCC/C(=N/OC)C(C#N)c1ccc(C)cc1
InChIInChI=1S/C14H18N2O/c1-4-5-14(16-17-3)13(10-15)12-8-6-11(2)7-9-12/h6-9,13H,4-5H2,1-3H3/b16-14-
InChIKeyIOXAXVGWHKHTCI-PEZBUJJGSA-N
XLogP3.40
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
2-(4-methylphenyl)-3-oxopentanenitrile
CID 11074143
2-(4-methylphenyl)-3-oxododecanenitrile
CID 65428253
4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile
CID 62831018
3-methoxyimino-2-(4-methoxyphenyl)butanenitrile
CID 135039925
(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile
CID 94254668
2-cyano-N-methyl-2-(4-methylphenyl)acetamide
CID 130010975
N-[cyano-(4-methylphenyl)methyl]-N-methylbutanamide
CID 82115689
2-(4-methylphenyl)pentanenitrile
CID 82074843
3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile
CID 66905883
2-[hydroxy-(4-methylphenyl)methyl]butanenitrile
CID 79136788
(2S)-3-methyl-2-(4-methylphenyl)butanenitrile
CID 40768189

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile?
The IUPAC name of (3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile (CID 24814561) is (3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile.
What is the SMILES notation for (3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile?
The canonical SMILES for (3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile is CCC/C(=N/OC)C(C#N)c1ccc(C)cc1.
What is the InChIKey of (3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile?
The InChIKey is IOXAXVGWHKHTCI-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H18N2O/c1-4-5-14(16-17-3)13(10-15)12-8-6-11(2)7-9-12/h6-9,13H,4-5H2,1-3H3/b16-14-.
What are the key properties of (3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile?
(3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile has a molecular weight of 230.31 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile is sourced from PubChem (CID 24814561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).