2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile

C10H5Cl2N3O — CID 168541377

IUPAC2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C10H5Cl2N3O/c11-7-1-8(12)10(16)9(2-7)15-5-6(3-13)4-14/h1-2,5,15-16H
InChIKeyCLKVAANJLKOVIK-UHFFFAOYSA-N
MW254.08 g/mol
LogP3.04
Rot. Bonds2

About 2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile

2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile (PubChem CID 168541377) has the molecular formula C10H5Cl2N3O and a molecular weight of 254.08 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile
PubChem CID168541377
Molecular FormulaC10H5Cl2N3O
Molecular Weight254.08 g/mol
Exact Mass252.98
IUPAC Name2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C10H5Cl2N3O/c11-7-1-8(12)10(16)9(2-7)15-5-6(3-13)4-14/h1-2,5,15-16H
InChIKeyCLKVAANJLKOVIK-UHFFFAOYSA-N
XLogP3.04
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile
CID 168541587
2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile
CID 168544989
2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile
CID 168542616
2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile
CID 3963824
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168542993
2-[(2,4-dichloro-6-nitroanilino)methylidene]propanedinitrile
CID 168541480
2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile
CID 168541856
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
CID 168511616
2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile
CID 168543795
2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile
CID 168544753

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile (CID 168541377) is 2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile?
The InChIKey is CLKVAANJLKOVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2N3O/c11-7-1-8(12)10(16)9(2-7)15-5-6(3-13)4-14/h1-2,5,15-16H.
What are the key properties of 2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile?
2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile has a molecular weight of 254.08 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168541377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).