(2E)-2-methanimidoyl-4-methylhexa-2,5-dienamide

C8H12N2O — CID 91348990

IUPAC(2E)-2-methanimidoyl-4-methylhexa-2,5-dienamide
SMILES[H]/N=C/C(=C\C(C)C=C)C(N)=O
InChIInChI=1S/C8H12N2O/c1-3-6(2)4-7(5-9)8(10)11/h3-6,9H,1H2,2H3,(H2,10,11)/b7-4+,9-5+
InChIKeyMLCBISBLDQOTON-XCIOYXGDSA-N
MW152.20 g/mol
LogP0.87
Rot. Bonds4

About (2E)-2-methanimidoyl-4-methylhexa-2,5-dienamide

(2E)-2-methanimidoyl-4-methylhexa-2,5-dienamide (PubChem CID 91348990) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is (2E)-2-methanimidoyl-4-methylhexa-2,5-dienamide.

Molecular Properties

Compound Name(2E)-2-methanimidoyl-4-methylhexa-2,5-dienamide
PubChem CID91348990
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name(2E)-2-methanimidoyl-4-methylhexa-2,5-dienamide
SMILES[H]/N=C/C(=C\C(C)C=C)C(N)=O
InChIInChI=1S/C8H12N2O/c1-3-6(2)4-7(5-9)8(10)11/h3-6,9H,1H2,2H3,(H2,10,11)/b7-4+,9-5+
InChIKeyMLCBISBLDQOTON-XCIOYXGDSA-N
XLogP0.87
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-methanimidoyl-4-methylhexa-2,5-dienamide?
The IUPAC name of (2E)-2-methanimidoyl-4-methylhexa-2,5-dienamide (CID 91348990) is (2E)-2-methanimidoyl-4-methylhexa-2,5-dienamide.
What is the SMILES notation for (2E)-2-methanimidoyl-4-methylhexa-2,5-dienamide?
The canonical SMILES for (2E)-2-methanimidoyl-4-methylhexa-2,5-dienamide is [H]/N=C/C(=C\C(C)C=C)C(N)=O.
What is the InChIKey of (2E)-2-methanimidoyl-4-methylhexa-2,5-dienamide?
The InChIKey is MLCBISBLDQOTON-XCIOYXGDSA-N. The full InChI is InChI=1S/C8H12N2O/c1-3-6(2)4-7(5-9)8(10)11/h3-6,9H,1H2,2H3,(H2,10,11)/b7-4+,9-5+.
What are the key properties of (2E)-2-methanimidoyl-4-methylhexa-2,5-dienamide?
(2E)-2-methanimidoyl-4-methylhexa-2,5-dienamide has a molecular weight of 152.20 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-methanimidoyl-4-methylhexa-2,5-dienamide is sourced from PubChem (CID 91348990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).