3-methanimidoyl-4-methylpent-3-en-2-one

C7H11NO — CID 155701266

IUPAC3-methanimidoyl-4-methylpent-3-en-2-one
SMILES[H]/N=C/C(C(C)=O)=C(C)C
InChIInChI=1S/C7H11NO/c1-5(2)7(4-8)6(3)9/h4,8H,1-3H3/b8-4+
InChIKeyICQDQVYZDFGYRO-XBXARRHUSA-N
MW125.17 g/mol
LogP1.56
Rot. Bonds2

About 3-methanimidoyl-4-methylpent-3-en-2-one

3-methanimidoyl-4-methylpent-3-en-2-one (PubChem CID 155701266) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 3-methanimidoyl-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name3-methanimidoyl-4-methylpent-3-en-2-one
PubChem CID155701266
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name3-methanimidoyl-4-methylpent-3-en-2-one
SMILES[H]/N=C/C(C(C)=O)=C(C)C
InChIInChI=1S/C7H11NO/c1-5(2)7(4-8)6(3)9/h4,8H,1-3H3/b8-4+
InChIKeyICQDQVYZDFGYRO-XBXARRHUSA-N
XLogP1.56
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.56
H-Bond Donors ≤ 51
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 3-methanimidoyl-4-methylpent-3-en-2-one?
The IUPAC name of 3-methanimidoyl-4-methylpent-3-en-2-one (CID 155701266) is 3-methanimidoyl-4-methylpent-3-en-2-one.
What is the SMILES notation for 3-methanimidoyl-4-methylpent-3-en-2-one?
The canonical SMILES for 3-methanimidoyl-4-methylpent-3-en-2-one is [H]/N=C/C(C(C)=O)=C(C)C.
What is the InChIKey of 3-methanimidoyl-4-methylpent-3-en-2-one?
The InChIKey is ICQDQVYZDFGYRO-XBXARRHUSA-N. The full InChI is InChI=1S/C7H11NO/c1-5(2)7(4-8)6(3)9/h4,8H,1-3H3/b8-4+.
What are the key properties of 3-methanimidoyl-4-methylpent-3-en-2-one?
3-methanimidoyl-4-methylpent-3-en-2-one has a molecular weight of 125.17 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-4-methylpent-3-en-2-one is sourced from PubChem (CID 155701266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).