2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide

C14H11N3O2 — CID 152757521

IUPAC2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide
SMILESC=C(C)C(O)=C(C#N)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H11N3O2/c1-9(2)13(18)12(8-16)14(19)17-11-5-3-10(7-15)4-6-11/h3-6,18H,1H2,2H3,(H,17,19)
InChIKeyQMOSOTGPVQDNMS-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.41
Rot. Bonds3

About 2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide

2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide (PubChem CID 152757521) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide.

Molecular Properties

Compound Name2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide
PubChem CID152757521
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide
SMILESC=C(C)C(O)=C(C#N)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H11N3O2/c1-9(2)13(18)12(8-16)14(19)17-11-5-3-10(7-15)4-6-11/h3-6,18H,1H2,2H3,(H,17,19)
InChIKeyQMOSOTGPVQDNMS-UHFFFAOYSA-N
XLogP2.41
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.41
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide
CID 152757527
N-(4-cyanophenyl)-2-methylprop-2-enamide;molecular hydrogen
CID 142912025
N-(4-cyanophenyl)-2-hydroxyprop-2-enamide
CID 141009909
2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 152757522
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
N'-tert-butyl-N-(4-cyanophenyl)oxamide
CID 108506832
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
N-[4-[[4-[(4-cyanophenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126494635
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441
N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide?
The IUPAC name of 2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide (CID 152757521) is 2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide.
What is the SMILES notation for 2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide?
The canonical SMILES for 2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide is C=C(C)C(O)=C(C#N)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide?
The InChIKey is QMOSOTGPVQDNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-9(2)13(18)12(8-16)14(19)17-11-5-3-10(7-15)4-6-11/h3-6,18H,1H2,2H3,(H,17,19).
What are the key properties of 2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide?
2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide has a molecular weight of 253.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide is sourced from PubChem (CID 152757521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).