2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile

C12H7ClN4O — CID 168610202

IUPAC2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1cc(O)c(NC(C#N)=C(C#N)C#N)cc1Cl
InChIInChI=1S/C12H7ClN4O/c1-7-2-12(18)10(3-9(7)13)17-11(6-16)8(4-14)5-15/h2-3,17-18H,1H3
InChIKeyISDGQEDLNIFLPK-UHFFFAOYSA-N
MW258.67 g/mol
LogP2.59
Rot. Bonds2

About 2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile

2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168610202) has the molecular formula C12H7ClN4O and a molecular weight of 258.67 g/mol. Its IUPAC name is 2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168610202
Molecular FormulaC12H7ClN4O
Molecular Weight258.67 g/mol
Exact Mass258.03
IUPAC Name2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1cc(O)c(NC(C#N)=C(C#N)C#N)cc1Cl
InChIInChI=1S/C12H7ClN4O/c1-7-2-12(18)10(3-9(7)13)17-11(6-16)8(4-14)5-15/h2-3,17-18H,1H3
InChIKeyISDGQEDLNIFLPK-UHFFFAOYSA-N
XLogP2.59
TPSA103.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.67
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile
CID 168544989
2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile
CID 168606921
2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606201
2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606210
2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609705
N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide
CID 168607036
5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610166
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
4-chloro-5-methylbenzene-1,2-diol
CID 23510503
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
2-(5-chloro-2-iodoanilino)ethene-1,1,2-tricarbonitrile
CID 168606199
2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168607242

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile (CID 168610202) is 2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile is Cc1cc(O)c(NC(C#N)=C(C#N)C#N)cc1Cl.
What is the InChIKey of 2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is ISDGQEDLNIFLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O/c1-7-2-12(18)10(3-9(7)13)17-11(6-16)8(4-14)5-15/h2-3,17-18H,1H3.
What are the key properties of 2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile?
2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 258.67 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).