2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid

C14H10N4O2 — CID 168610054

IUPAC2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid
SMILESCc1cc(NC(C#N)=C(C#N)C#N)ccc1CC(=O)O
InChIInChI=1S/C14H10N4O2/c1-9-4-12(3-2-10(9)5-14(19)20)18-13(8-17)11(6-15)7-16/h2-4,18H,5H2,1H3,(H,19,20)
InChIKeyUYYJURFZZVPIBF-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.86
Rot. Bonds4

About 2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid

2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid (PubChem CID 168610054) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid
PubChem CID168610054
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid
SMILESCc1cc(NC(C#N)=C(C#N)C#N)ccc1CC(=O)O
InChIInChI=1S/C14H10N4O2/c1-9-4-12(3-2-10(9)5-14(19)20)18-13(8-17)11(6-15)7-16/h2-4,18H,5H2,1H3,(H,19,20)
InChIKeyUYYJURFZZVPIBF-UHFFFAOYSA-N
XLogP1.86
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.86
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

N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide
CID 168607107
2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid
CID 168608938
2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610702
N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168607008
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168606743
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423
N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168609139
1-cyano-N-(3,4-dimethylphenyl)formamide
CID 4056837
N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168608026
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168608762

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid?
The IUPAC name of 2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid (CID 168610054) is 2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid?
The canonical SMILES for 2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid is Cc1cc(NC(C#N)=C(C#N)C#N)ccc1CC(=O)O.
What is the InChIKey of 2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid?
The InChIKey is UYYJURFZZVPIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c1-9-4-12(3-2-10(9)5-14(19)20)18-13(8-17)11(6-15)7-16/h2-4,18H,5H2,1H3,(H,19,20).
What are the key properties of 2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid?
2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid has a molecular weight of 266.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid is sourced from PubChem (CID 168610054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).