2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid

C14H13N3O2 — CID 168542488

IUPAC2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C14H13N3O2/c1-14(2,13(18)19)11-3-5-12(6-4-11)17-9-10(7-15)8-16/h3-6,9,17H,1-2H3,(H,18,19)
InChIKeyJKCIJAOMEJZWPP-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.39
Rot. Bonds4

About 2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid

2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid (PubChem CID 168542488) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid
PubChem CID168542488
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C14H13N3O2/c1-14(2,13(18)19)11-3-5-12(6-4-11)17-9-10(7-15)8-16/h3-6,9,17H,1-2H3,(H,18,19)
InChIKeyJKCIJAOMEJZWPP-UHFFFAOYSA-N
XLogP2.39
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
tert-butyl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545502
2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168511617
2-[(4-sulfanylanilino)methylidene]propanedinitrile
CID 168545577
propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545508
4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide
CID 168545506
2-[4-(2,2-dicyanoethenylamino)phenyl]acetamide
CID 168545042
2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844902
2-[(3-tert-butylanilino)methylidene]propanedinitrile
CID 168541424
5-(2,2-dicyanoethenylamino)-2-hydroxybenzoic acid
CID 168511873
4-(2,2-dicyanoethenylamino)-N,N-dimethylbenzenesulfonamide
CID 2542501
4-(2,2-dicyanoethenylamino)-N-(2-phenylethyl)benzamide
CID 47609958

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid (CID 168542488) is 2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(NC=C(C#N)C#N)cc1.
What is the InChIKey of 2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid?
The InChIKey is JKCIJAOMEJZWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-14(2,13(18)19)11-3-5-12(6-4-11)17-9-10(7-15)8-16/h3-6,9,17H,1-2H3,(H,18,19).
What are the key properties of 2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid?
2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid has a molecular weight of 255.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 168542488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).