2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile

C12H9ClN2O — CID 71605930

IUPAC2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile
SMILESCOC(Cc1cccc(Cl)c1)=C(C#N)C#N
InChIInChI=1S/C12H9ClN2O/c1-16-12(10(7-14)8-15)6-9-3-2-4-11(13)5-9/h2-5H,6H2,1H3
InChIKeyOCMVYAUMBZHDQI-UHFFFAOYSA-N
MW232.67 g/mol
LogP2.83
Rot. Bonds3

About 2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile

2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile (PubChem CID 71605930) has the molecular formula C12H9ClN2O and a molecular weight of 232.67 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile
PubChem CID71605930
Molecular FormulaC12H9ClN2O
Molecular Weight232.67 g/mol
Exact Mass232.04
IUPAC Name2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile
SMILESCOC(Cc1cccc(Cl)c1)=C(C#N)C#N
InChIInChI=1S/C12H9ClN2O/c1-16-12(10(7-14)8-15)6-9-3-2-4-11(13)5-9/h2-5H,6H2,1H3
InChIKeyOCMVYAUMBZHDQI-UHFFFAOYSA-N
XLogP2.83
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.83
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'}

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Related Compounds

2-(3-chlorophenyl)-N-(2-cyano-6-methoxyphenyl)acetamide
CID 107468148
1-(3-chlorophenyl)propan-2-one
CID 2734097
1-(3-chlorophenyl)-N-methoxymethanamine
CID 60702249
(3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile
CID 40578635
N-[4-[[2-(3-chlorophenyl)acetyl]amino]phenyl]-2-cyanoacetamide
CID 108922593
2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile
CID 22308723
2-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]acetamide
CID 62503408
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553
2-(3-chlorophenyl)-N'-(2-methoxyethyl)ethanimidamide
CID 63181484
2-(1-ethoxy-2-phenylethylidene)propanedinitrile
CID 11401590
3-(3-chlorophenyl)-1,1,1-trifluoropropan-2-one
CID 15113984
1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
CID 59128725

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile?
The IUPAC name of 2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile (CID 71605930) is 2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile?
The canonical SMILES for 2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile is COC(Cc1cccc(Cl)c1)=C(C#N)C#N.
What is the InChIKey of 2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile?
The InChIKey is OCMVYAUMBZHDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O/c1-16-12(10(7-14)8-15)6-9-3-2-4-11(13)5-9/h2-5H,6H2,1H3.
What are the key properties of 2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile?
2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile has a molecular weight of 232.67 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile is sourced from PubChem (CID 71605930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).