4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide

C14H9N5O — CID 50888047

IUPAC4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide
SMILESN#CC(C#N)=C(N)/C(C#N)=C/c1ccc(C(N)=O)cc1
InChIInChI=1S/C14H9N5O/c15-6-11(13(18)12(7-16)8-17)5-9-1-3-10(4-2-9)14(19)20/h1-5H,18H2,(H2,19,20)/b11-5+
InChIKeyJVNJILLDUOLUBF-VZUCSPMQSA-N
MW263.26 g/mol
LogP0.95
Rot. Bonds3

About 4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide

4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide (PubChem CID 50888047) has the molecular formula C14H9N5O and a molecular weight of 263.26 g/mol. Its IUPAC name is 4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide.

Molecular Properties

Compound Name4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide
PubChem CID50888047
Molecular FormulaC14H9N5O
Molecular Weight263.26 g/mol
Exact Mass263.08
IUPAC Name4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide
SMILESN#CC(C#N)=C(N)/C(C#N)=C/c1ccc(C(N)=O)cc1
InChIInChI=1S/C14H9N5O/c15-6-11(13(18)12(7-16)8-17)5-9-1-3-10(4-2-9)14(19)20/h1-5H,18H2,(H2,19,20)/b11-5+
InChIKeyJVNJILLDUOLUBF-VZUCSPMQSA-N
XLogP0.95
TPSA140.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-carbamoylphenyl)-2-methylprop-2-enoic acid
CID 79725913
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
(E)-2-cyano-3-(4-iodophenyl)prop-2-enamide
CID 843298
2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 2732895
methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 67839057
(3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile
CID 78787167
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
methyl 4-[4-[(E)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenyl]benzoate
CID 176980594
methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate
CID 176980571
(E)-2-cyano-3-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 57390634
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide?
The IUPAC name of 4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide (CID 50888047) is 4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide.
What is the SMILES notation for 4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide?
The canonical SMILES for 4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide is N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide?
The InChIKey is JVNJILLDUOLUBF-VZUCSPMQSA-N. The full InChI is InChI=1S/C14H9N5O/c15-6-11(13(18)12(7-16)8-17)5-9-1-3-10(4-2-9)14(19)20/h1-5H,18H2,(H2,19,20)/b11-5+.
What are the key properties of 4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide?
4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide has a molecular weight of 263.26 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide is sourced from PubChem (CID 50888047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).