(E)-3-methyl-5-methyliminopent-3-en-2-one

C7H11NO — CID 123514111

IUPAC(E)-3-methyl-5-methyliminopent-3-en-2-one
SMILESC/N=C/C=C(\C)C(C)=O
InChIInChI=1S/C7H11NO/c1-6(7(2)9)4-5-8-3/h4-5H,1-3H3/b6-4+,8-5+
InChIKeyMPYABPLTWMHVHT-HLQBBKRNSA-N
MW125.17 g/mol
LogP1.22
Rot. Bonds2

About (E)-3-methyl-5-methyliminopent-3-en-2-one

(E)-3-methyl-5-methyliminopent-3-en-2-one (PubChem CID 123514111) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (E)-3-methyl-5-methyliminopent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-5-methyliminopent-3-en-2-one
PubChem CID123514111
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(E)-3-methyl-5-methyliminopent-3-en-2-one
SMILESC/N=C/C=C(\C)C(C)=O
InChIInChI=1S/C7H11NO/c1-6(7(2)9)4-5-8-3/h4-5H,1-3H3/b6-4+,8-5+
InChIKeyMPYABPLTWMHVHT-HLQBBKRNSA-N
XLogP1.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-3-methyl-5-methyliminopent-3-en-2-one?
The IUPAC name of (E)-3-methyl-5-methyliminopent-3-en-2-one (CID 123514111) is (E)-3-methyl-5-methyliminopent-3-en-2-one.
What is the SMILES notation for (E)-3-methyl-5-methyliminopent-3-en-2-one?
The canonical SMILES for (E)-3-methyl-5-methyliminopent-3-en-2-one is C/N=C/C=C(\C)C(C)=O.
What is the InChIKey of (E)-3-methyl-5-methyliminopent-3-en-2-one?
The InChIKey is MPYABPLTWMHVHT-HLQBBKRNSA-N. The full InChI is InChI=1S/C7H11NO/c1-6(7(2)9)4-5-8-3/h4-5H,1-3H3/b6-4+,8-5+.
What are the key properties of (E)-3-methyl-5-methyliminopent-3-en-2-one?
(E)-3-methyl-5-methyliminopent-3-en-2-one has a molecular weight of 125.17 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-5-methyliminopent-3-en-2-one is sourced from PubChem (CID 123514111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).