2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile

C11H8ClN3O — CID 168544989

IUPAC2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile
SMILESCc1cc(O)c(NC=C(C#N)C#N)cc1Cl
InChIInChI=1S/C11H8ClN3O/c1-7-2-11(16)10(3-9(7)12)15-6-8(4-13)5-14/h2-3,6,15-16H,1H3
InChIKeyDRIAADZZJKGLLH-UHFFFAOYSA-N
MW233.66 g/mol
LogP2.70
Rot. Bonds2

About 2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile

2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile (PubChem CID 168544989) has the molecular formula C11H8ClN3O and a molecular weight of 233.66 g/mol. Its IUPAC name is 2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile
PubChem CID168544989
Molecular FormulaC11H8ClN3O
Molecular Weight233.66 g/mol
Exact Mass233.04
IUPAC Name2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile
SMILESCc1cc(O)c(NC=C(C#N)C#N)cc1Cl
InChIInChI=1S/C11H8ClN3O/c1-7-2-11(16)10(3-9(7)12)15-6-8(4-13)5-14/h2-3,6,15-16H,1H3
InChIKeyDRIAADZZJKGLLH-UHFFFAOYSA-N
XLogP2.70
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 52.70
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)ethene-1,1,2-tricarbonitrile
CID 168610202
2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
CID 168543102
2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541377
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541263
2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
CID 168511616
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
4-chloro-5-methylbenzene-1,2-diol
CID 23510503
4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid
CID 168545336

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile (CID 168544989) is 2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile is Cc1cc(O)c(NC=C(C#N)C#N)cc1Cl.
What is the InChIKey of 2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile?
The InChIKey is DRIAADZZJKGLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O/c1-7-2-11(16)10(3-9(7)12)15-6-8(4-13)5-14/h2-3,6,15-16H,1H3.
What are the key properties of 2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile?
2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile has a molecular weight of 233.66 g/mol, XLogP of 2.70, 2 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-4-methylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168544989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).