2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile

C12H7ClN4O — CID 168606276

IUPAC2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Cl)cc1CO
InChIInChI=1S/C12H7ClN4O/c13-10-1-2-11(8(3-10)7-18)17-12(6-16)9(4-14)5-15/h1-3,17-18H,7H2
InChIKeyPSQVAKIBIDFBNY-UHFFFAOYSA-N
MW258.67 g/mol
LogP2.07
Rot. Bonds3

About 2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile

2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168606276) has the molecular formula C12H7ClN4O and a molecular weight of 258.67 g/mol. Its IUPAC name is 2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168606276
Molecular FormulaC12H7ClN4O
Molecular Weight258.67 g/mol
Exact Mass258.03
IUPAC Name2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Cl)cc1CO
InChIInChI=1S/C12H7ClN4O/c13-10-1-2-11(8(3-10)7-18)17-12(6-16)9(4-14)5-15/h1-3,17-18H,7H2
InChIKeyPSQVAKIBIDFBNY-UHFFFAOYSA-N
XLogP2.07
TPSA103.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.67
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-iodoanilino)ethene-1,1,2-tricarbonitrile
CID 168606199
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168610806
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607785
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
4-chloro-2-(hydroxymethyl)benzonitrile
CID 118269434
[5-chloro-2-(4-iodo-2-methylanilino)phenyl]methanol
CID 22225995
2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610128
2-(5-chloro-2-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610687
ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate
CID 168609938
2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168609884

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168606276) is 2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(Cl)cc1CO.
What is the InChIKey of 2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is PSQVAKIBIDFBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O/c13-10-1-2-11(8(3-10)7-18)17-12(6-16)9(4-14)5-15/h1-3,17-18H,7H2.
What are the key properties of 2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 258.67 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).