2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile

C17H12ClN3O — CID 168544753

IUPAC2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(Cl)ccc1C(O)c1ccccc1
InChIInChI=1S/C17H12ClN3O/c18-14-6-7-15(17(22)13-4-2-1-3-5-13)16(8-14)21-11-12(9-19)10-20/h1-8,11,17,21-22H
InChIKeyXOFUWTAWSCZJIH-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.76
Rot. Bonds4

About 2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile

2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile (PubChem CID 168544753) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is 2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile
PubChem CID168544753
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(Cl)ccc1C(O)c1ccccc1
InChIInChI=1S/C17H12ClN3O/c18-14-6-7-15(17(22)13-4-2-1-3-5-13)16(8-14)21-11-12(9-19)10-20/h1-8,11,17,21-22H
InChIKeyXOFUWTAWSCZJIH-UHFFFAOYSA-N
XLogP3.76
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile
CID 168544069
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108839904
2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile
CID 168541764
2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile
CID 168544169
2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541377
5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide
CID 168542038
2-[(2-ethenylanilino)methylidene]propanedinitrile
CID 168542247
N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide
CID 168544425
N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]propanamide
CID 50882557
2-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168542812
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile
CID 81270267

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile (CID 168544753) is 2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(Cl)ccc1C(O)c1ccccc1.
What is the InChIKey of 2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile?
The InChIKey is XOFUWTAWSCZJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c18-14-6-7-15(17(22)13-4-2-1-3-5-13)16(8-14)21-11-12(9-19)10-20/h1-8,11,17,21-22H.
What are the key properties of 2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile?
2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile has a molecular weight of 309.76 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).