2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide

C13H11N3O2 — CID 67673624

IUPAC2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide
SMILESCC(O)=C(C#N)C(=O)Nc1ccc(C#N)c(C)c1
InChIInChI=1S/C13H11N3O2/c1-8-5-11(4-3-10(8)6-14)16-13(18)12(7-15)9(2)17/h3-5,17H,1-2H3,(H,16,18)
InChIKeyVJUHQHLSCZFCGZ-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.16
Rot. Bonds2

About 2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide

2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide (PubChem CID 67673624) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide
PubChem CID67673624
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide
SMILESCC(O)=C(C#N)C(=O)Nc1ccc(C#N)c(C)c1
InChIInChI=1S/C13H11N3O2/c1-8-5-11(4-3-10(8)6-14)16-13(18)12(7-15)9(2)17/h3-5,17H,1-2H3,(H,16,18)
InChIKeyVJUHQHLSCZFCGZ-UHFFFAOYSA-N
XLogP2.16
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide
CID 59879565
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
O-methyl N-(4-cyano-3-methylphenyl)carbamothioate
CID 145054774
N-(3-cyano-4-methylphenyl)acetamide
CID 130011949
N-(3,4-dicyanophenyl)acetamide
CID 12938829
3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide
CID 163632628
2-(4-cyano-3-methylanilino)-3-methylbutanoic acid
CID 81274147
1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid
CID 81274418
azane;carbonic acid;4-chloro-2-methylbenzonitrile
CID 175133680
(Z)-2-cyano-N-[4-(1-cycloprop-2-en-1-yl-1-fluoroethyl)phenyl]-3-hydroxybut-2-enamide
CID 163635628

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide?
The IUPAC name of 2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide (CID 67673624) is 2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide.
What is the SMILES notation for 2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide?
The canonical SMILES for 2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide is CC(O)=C(C#N)C(=O)Nc1ccc(C#N)c(C)c1.
What is the InChIKey of 2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide?
The InChIKey is VJUHQHLSCZFCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-8-5-11(4-3-10(8)6-14)16-13(18)12(7-15)9(2)17/h3-5,17H,1-2H3,(H,16,18).
What are the key properties of 2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide?
2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide has a molecular weight of 241.25 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide is sourced from PubChem (CID 67673624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).