(Z)-3-methoxy-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile

C12H12N2O — CID 146351569

IUPAC(Z)-3-methoxy-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile
SMILESCO/C=C(C#N)\N=C\c1ccc(C)cc1
InChIInChI=1S/C12H12N2O/c1-10-3-5-11(6-4-10)8-14-12(7-13)9-15-2/h3-6,8-9H,1-2H3/b12-9-,14-8+
InChIKeySKLFEJOZAJTXJZ-RFZOZXHJSA-N
MW200.24 g/mol
LogP2.43
Rot. Bonds3

About (Z)-3-methoxy-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile

(Z)-3-methoxy-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile (PubChem CID 146351569) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is (Z)-3-methoxy-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-methoxy-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile
PubChem CID146351569
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name(Z)-3-methoxy-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile
SMILESCO/C=C(C#N)\N=C\c1ccc(C)cc1
InChIInChI=1S/C12H12N2O/c1-10-3-5-11(6-4-10)8-14-12(7-13)9-15-2/h3-6,8-9H,1-2H3/b12-9-,14-8+
InChIKeySKLFEJOZAJTXJZ-RFZOZXHJSA-N
XLogP2.43
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methoxy-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile?
The IUPAC name of (Z)-3-methoxy-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile (CID 146351569) is (Z)-3-methoxy-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-methoxy-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile?
The canonical SMILES for (Z)-3-methoxy-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile is CO/C=C(C#N)\N=C\c1ccc(C)cc1.
What is the InChIKey of (Z)-3-methoxy-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile?
The InChIKey is SKLFEJOZAJTXJZ-RFZOZXHJSA-N. The full InChI is InChI=1S/C12H12N2O/c1-10-3-5-11(6-4-10)8-14-12(7-13)9-15-2/h3-6,8-9H,1-2H3/b12-9-,14-8+.
What are the key properties of (Z)-3-methoxy-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile?
(Z)-3-methoxy-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile has a molecular weight of 200.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methoxy-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile is sourced from PubChem (CID 146351569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).