3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid

C15H15N3O3 — CID 168543002

IUPAC3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1ccc(C(=O)O)cc1NC=C(C#N)C#N
InChIInChI=1S/C15H15N3O3/c1-10(2)9-21-14-4-3-12(15(19)20)5-13(14)18-8-11(6-16)7-17/h3-5,8,10,18H,9H2,1-2H3,(H,19,20)
InChIKeyFMFACGMTOZNXHT-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.76
Rot. Bonds6

About 3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid

3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid (PubChem CID 168543002) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid
PubChem CID168543002
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1ccc(C(=O)O)cc1NC=C(C#N)C#N
InChIInChI=1S/C15H15N3O3/c1-10(2)9-21-14-4-3-12(15(19)20)5-13(14)18-8-11(6-16)7-17/h3-5,8,10,18H,9H2,1-2H3,(H,19,20)
InChIKeyFMFACGMTOZNXHT-UHFFFAOYSA-N
XLogP2.76
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid 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

3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid
CID 169345441
3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid
CID 169357649
3-(2,2-dicyanoethenylamino)-4-(2,2,2-trifluoroethoxy)benzamide
CID 168542826
3-acetyl-4-(2-methylpropoxy)benzoic acid
CID 97033854
2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate
CID 168544992
4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid
CID 168545336
3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
CID 168541185
4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699918
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile
CID 168543731
2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile
CID 168543446
N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide
CID 82156457

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid?
The IUPAC name of 3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid (CID 168543002) is 3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid.
What is the SMILES notation for 3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid?
The canonical SMILES for 3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid is CC(C)COc1ccc(C(=O)O)cc1NC=C(C#N)C#N.
What is the InChIKey of 3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid?
The InChIKey is FMFACGMTOZNXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10(2)9-21-14-4-3-12(15(19)20)5-13(14)18-8-11(6-16)7-17/h3-5,8,10,18H,9H2,1-2H3,(H,19,20).
What are the key properties of 3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid?
3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 168543002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).