4-[(2-amino-1-cyano-2-methoxyethenyl)iminomethyl]benzonitrile

C12H10N4O — CID 3401683

IUPAC4-[(2-amino-1-cyano-2-methoxyethenyl)iminomethyl]benzonitrile
SMILESCOC(N)=C(C#N)/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C12H10N4O/c1-17-12(15)11(7-14)16-8-10-4-2-9(6-13)3-5-10/h2-5,8H,15H2,1H3/b12-11?,16-8+
InChIKeyNACMDKNMKUXFJW-IMXIQZAISA-N
MW226.24 g/mol
LogP1.27
Rot. Bonds3

About 4-[(2-amino-1-cyano-2-methoxyethenyl)iminomethyl]benzonitrile

4-[(2-amino-1-cyano-2-methoxyethenyl)iminomethyl]benzonitrile (PubChem CID 3401683) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 4-[(2-amino-1-cyano-2-methoxyethenyl)iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-amino-1-cyano-2-methoxyethenyl)iminomethyl]benzonitrile
PubChem CID3401683
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name4-[(2-amino-1-cyano-2-methoxyethenyl)iminomethyl]benzonitrile
SMILESCOC(N)=C(C#N)/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C12H10N4O/c1-17-12(15)11(7-14)16-8-10-4-2-9(6-13)3-5-10/h2-5,8H,15H2,1H3/b12-11?,16-8+
InChIKeyNACMDKNMKUXFJW-IMXIQZAISA-N
XLogP1.27
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(2-amino-1-cyano-2-methoxyethenyl)iminomethyl]benzonitrile?
The IUPAC name of 4-[(2-amino-1-cyano-2-methoxyethenyl)iminomethyl]benzonitrile (CID 3401683) is 4-[(2-amino-1-cyano-2-methoxyethenyl)iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(2-amino-1-cyano-2-methoxyethenyl)iminomethyl]benzonitrile?
The canonical SMILES for 4-[(2-amino-1-cyano-2-methoxyethenyl)iminomethyl]benzonitrile is COC(N)=C(C#N)/N=C/c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2-amino-1-cyano-2-methoxyethenyl)iminomethyl]benzonitrile?
The InChIKey is NACMDKNMKUXFJW-IMXIQZAISA-N. The full InChI is InChI=1S/C12H10N4O/c1-17-12(15)11(7-14)16-8-10-4-2-9(6-13)3-5-10/h2-5,8H,15H2,1H3/b12-11?,16-8+.
What are the key properties of 4-[(2-amino-1-cyano-2-methoxyethenyl)iminomethyl]benzonitrile?
4-[(2-amino-1-cyano-2-methoxyethenyl)iminomethyl]benzonitrile has a molecular weight of 226.24 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1-cyano-2-methoxyethenyl)iminomethyl]benzonitrile is sourced from PubChem (CID 3401683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).