2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile

C11H7ClN2O — CID 22308706

IUPAC2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)c1ccccc1Cl
InChIInChI=1S/C11H7ClN2O/c1-15-11(8(6-13)7-14)9-4-2-3-5-10(9)12/h2-5H,1H3
InChIKeyLQTOBZBZUZFTCS-UHFFFAOYSA-N
MW218.64 g/mol
LogP2.74
Rot. Bonds2

About 2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile

2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile (PubChem CID 22308706) has the molecular formula C11H7ClN2O and a molecular weight of 218.64 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile
PubChem CID22308706
Molecular FormulaC11H7ClN2O
Molecular Weight218.64 g/mol
Exact Mass218.02
IUPAC Name2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)c1ccccc1Cl
InChIInChI=1S/C11H7ClN2O/c1-15-11(8(6-13)7-14)9-4-2-3-5-10(9)12/h2-5H,1H3
InChIKeyLQTOBZBZUZFTCS-UHFFFAOYSA-N
XLogP2.74
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile
CID 159972633
3-(2-chlorophenyl)but-2-enenitrile
CID 76913812
3,3-bis(2-chlorophenyl)prop-2-enenitrile
CID 166114490
methyl 3-chloro-2-cyanobenzoate
CID 55264601
3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile
CID 74864079
(2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile
CID 155462415
methyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate
CID 11601107
(2-chlorophenyl)-(3,5-dimethoxyphenyl)methanone
CID 24723148
[(Z)-2-(2-chlorobenzoyl)oxy-1,2-bis(2-chlorophenyl)ethenyl] 2-chlorobenzoate
CID 11284367
2-chloro-N-[1-(4-chloroanilino)-2,2-dicyanoethenyl]benzamide
CID 2747555
(2Z)-2-[amino-(2-chlorophenyl)methylidene]-3-oxobutanenitrile
CID 134988769
methyl 2-(2-chlorophenyl)benzoate
CID 1393589

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile?
The IUPAC name of 2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile (CID 22308706) is 2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile?
The canonical SMILES for 2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile is COC(=C(C#N)C#N)c1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile?
The InChIKey is LQTOBZBZUZFTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O/c1-15-11(8(6-13)7-14)9-4-2-3-5-10(9)12/h2-5H,1H3.
What are the key properties of 2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile?
2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile has a molecular weight of 218.64 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile is sourced from PubChem (CID 22308706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).