2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide

C12H12FN3O2 — CID 3329094

IUPAC2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide
SMILESCN(C)C=C(C#N)C(=O)Nc1ccc(O)cc1F
InChIInChI=1S/C12H12FN3O2/c1-16(2)7-8(6-14)12(18)15-11-4-3-9(17)5-10(11)13/h3-5,7,17H,1-2H3,(H,15,18)
InChIKeyBLUWLMMZEPNSEM-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.44
Rot. Bonds3

About 2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide

2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide (PubChem CID 3329094) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide
PubChem CID3329094
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide
SMILESCN(C)C=C(C#N)C(=O)Nc1ccc(O)cc1F
InChIInChI=1S/C12H12FN3O2/c1-16(2)7-8(6-14)12(18)15-11-4-3-9(17)5-10(11)13/h3-5,7,17H,1-2H3,(H,15,18)
InChIKeyBLUWLMMZEPNSEM-UHFFFAOYSA-N
XLogP1.44
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(2,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enamide
CID 20849753
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-hydroxy-N-methylanilino)prop-2-enamide
CID 108857931
(Z)-2-cyano-3-(dimethylamino)-N-phenylprop-2-enamide
CID 22301644
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843438
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-hydroxy-N-methylanilino)prop-2-enamide
CID 108851968
(E)-2-cyano-3-(dimethylamino)-N-pyridin-4-ylprop-2-enamide
CID 2799818
(Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843352
N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide
CID 3759138
(E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide
CID 2799879
2-cyano-3-(dimethylamino)-N-(4-ethylphenyl)prop-2-enamide
CID 171149261
(E)-2-cyano-3-(dimethylamino)-N-(4-ethylphenyl)prop-2-enamide
CID 154854308

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide (CID 3329094) is 2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide is CN(C)C=C(C#N)C(=O)Nc1ccc(O)cc1F.
What is the InChIKey of 2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide?
The InChIKey is BLUWLMMZEPNSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-16(2)7-8(6-14)12(18)15-11-4-3-9(17)5-10(11)13/h3-5,7,17H,1-2H3,(H,15,18).
What are the key properties of 2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide?
2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide has a molecular weight of 249.25 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 3329094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).