(4E)-4-ethenyl-2,3-diiminohepta-4,6-dienamide

C9H11N3O — CID 143438356

IUPAC(4E)-4-ethenyl-2,3-diiminohepta-4,6-dienamide
SMILES[H]/N=C(C(N)=O)/C(=N\[H])C(/C=C)=C/C=C
InChIInChI=1S/C9H11N3O/c1-3-5-6(4-2)7(10)8(11)9(12)13/h3-5,10-11H,1-2H2,(H2,12,13)/b6-5+,10-7-,11-8-
InChIKeyGWNVDSWFSXYJHL-FQJAJJDVSA-N
MW177.21 g/mol
LogP0.81
Rot. Bonds5

About (4E)-4-ethenyl-2,3-diiminohepta-4,6-dienamide

(4E)-4-ethenyl-2,3-diiminohepta-4,6-dienamide (PubChem CID 143438356) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is (4E)-4-ethenyl-2,3-diiminohepta-4,6-dienamide.

Molecular Properties

Compound Name(4E)-4-ethenyl-2,3-diiminohepta-4,6-dienamide
PubChem CID143438356
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name(4E)-4-ethenyl-2,3-diiminohepta-4,6-dienamide
SMILES[H]/N=C(C(N)=O)/C(=N\[H])C(/C=C)=C/C=C
InChIInChI=1S/C9H11N3O/c1-3-5-6(4-2)7(10)8(11)9(12)13/h3-5,10-11H,1-2H2,(H2,12,13)/b6-5+,10-7-,11-8-
InChIKeyGWNVDSWFSXYJHL-FQJAJJDVSA-N
XLogP0.81
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(4-Iminocyclohexa-1,5-dien-1-yl)acetamide
CID 22716504
7H-indazole-3-carboxamide
CID 69541568
4-Cyclohexa-1,3-dien-1-yl-4-iminobutanamide
CID 90949307
3-Cyclohexa-1,5-dien-1-yl-3-iminopropanamide
CID 123319684
(2E)-2-propanimidoylhepta-2,4-dienamide
CID 123809337
2-[(4Z)-4-ethylidene-3-imino-2-methylcyclohexa-1,5-dien-1-yl]prop-2-enamide
CID 144398843
Cyclopropa[e]indazole-1-carboxamide
CID 154309346
(4Z)-2-propanoylimino-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide
CID 169248895
5H-indazole-3-carboxamide
CID 174698890
(6Z)-5-iminonona-6,8-dienamide
CID 143198423

Frequently Asked Questions

What is the IUPAC name of (4E)-4-ethenyl-2,3-diiminohepta-4,6-dienamide?
The IUPAC name of (4E)-4-ethenyl-2,3-diiminohepta-4,6-dienamide (CID 143438356) is (4E)-4-ethenyl-2,3-diiminohepta-4,6-dienamide.
What is the SMILES notation for (4E)-4-ethenyl-2,3-diiminohepta-4,6-dienamide?
The canonical SMILES for (4E)-4-ethenyl-2,3-diiminohepta-4,6-dienamide is [H]/N=C(C(N)=O)/C(=N\[H])C(/C=C)=C/C=C.
What is the InChIKey of (4E)-4-ethenyl-2,3-diiminohepta-4,6-dienamide?
The InChIKey is GWNVDSWFSXYJHL-FQJAJJDVSA-N. The full InChI is InChI=1S/C9H11N3O/c1-3-5-6(4-2)7(10)8(11)9(12)13/h3-5,10-11H,1-2H2,(H2,12,13)/b6-5+,10-7-,11-8-.
What are the key properties of (4E)-4-ethenyl-2,3-diiminohepta-4,6-dienamide?
(4E)-4-ethenyl-2,3-diiminohepta-4,6-dienamide has a molecular weight of 177.21 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethenyl-2,3-diiminohepta-4,6-dienamide is sourced from PubChem (CID 143438356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).