(2Z,5E)-4-imino-5-methanimidoyl-2-methylhepta-2,5-dienamide

C9H13N3O — CID 145260236

IUPAC(2Z,5E)-4-imino-5-methanimidoyl-2-methylhepta-2,5-dienamide
SMILES[H]/N=C(/C=C(/C)C(N)=O)C(/C=N/[H])=C\C
InChIInChI=1S/C9H13N3O/c1-3-7(5-10)8(11)4-6(2)9(12)13/h3-5,10-11H,1-2H3,(H2,12,13)/b6-4-,7-3+,10-5+,11-8-
InChIKeyCEHJRBXTDUFMEF-HCGUGFOSSA-N
MW179.22 g/mol
LogP1.03
Rot. Bonds4

About (2Z,5E)-4-imino-5-methanimidoyl-2-methylhepta-2,5-dienamide

(2Z,5E)-4-imino-5-methanimidoyl-2-methylhepta-2,5-dienamide (PubChem CID 145260236) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is (2Z,5E)-4-imino-5-methanimidoyl-2-methylhepta-2,5-dienamide.

Molecular Properties

Compound Name(2Z,5E)-4-imino-5-methanimidoyl-2-methylhepta-2,5-dienamide
PubChem CID145260236
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name(2Z,5E)-4-imino-5-methanimidoyl-2-methylhepta-2,5-dienamide
SMILES[H]/N=C(/C=C(/C)C(N)=O)C(/C=N/[H])=C\C
InChIInChI=1S/C9H13N3O/c1-3-7(5-10)8(11)4-6(2)9(12)13/h3-5,10-11H,1-2H3,(H2,12,13)/b6-4-,7-3+,10-5+,11-8-
InChIKeyCEHJRBXTDUFMEF-HCGUGFOSSA-N
XLogP1.03
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-4-imino-5-methanimidoyl-2-methylhepta-2,5-dienamide?
The IUPAC name of (2Z,5E)-4-imino-5-methanimidoyl-2-methylhepta-2,5-dienamide (CID 145260236) is (2Z,5E)-4-imino-5-methanimidoyl-2-methylhepta-2,5-dienamide.
What is the SMILES notation for (2Z,5E)-4-imino-5-methanimidoyl-2-methylhepta-2,5-dienamide?
The canonical SMILES for (2Z,5E)-4-imino-5-methanimidoyl-2-methylhepta-2,5-dienamide is [H]/N=C(/C=C(/C)C(N)=O)C(/C=N/[H])=C\C.
What is the InChIKey of (2Z,5E)-4-imino-5-methanimidoyl-2-methylhepta-2,5-dienamide?
The InChIKey is CEHJRBXTDUFMEF-HCGUGFOSSA-N. The full InChI is InChI=1S/C9H13N3O/c1-3-7(5-10)8(11)4-6(2)9(12)13/h3-5,10-11H,1-2H3,(H2,12,13)/b6-4-,7-3+,10-5+,11-8-.
What are the key properties of (2Z,5E)-4-imino-5-methanimidoyl-2-methylhepta-2,5-dienamide?
(2Z,5E)-4-imino-5-methanimidoyl-2-methylhepta-2,5-dienamide has a molecular weight of 179.22 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-4-imino-5-methanimidoyl-2-methylhepta-2,5-dienamide is sourced from PubChem (CID 145260236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).