3-imino-4-methylpent-4-en-2-one

C6H9NO — CID 143907684

IUPAC3-imino-4-methylpent-4-en-2-one
SMILES[H]/N=C(\C(=C)C)C(C)=O
InChIInChI=1S/C6H9NO/c1-4(2)6(7)5(3)8/h7H,1H2,2-3H3/b7-6+
InChIKeyYSEMAFGHBULGKI-VOTSOKGWSA-N
MW111.14 g/mol
LogP1.17
Rot. Bonds2

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

3-imino-4-methylpent-4-en-2-one (PubChem CID 143907684) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 3-imino-4-methylpent-4-en-2-one.

Molecular Properties

Compound Name3-imino-4-methylpent-4-en-2-one
PubChem CID143907684
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name3-imino-4-methylpent-4-en-2-one
SMILES[H]/N=C(\C(=C)C)C(C)=O
InChIInChI=1S/C6H9NO/c1-4(2)6(7)5(3)8/h7H,1H2,2-3H3/b7-6+
InChIKeyYSEMAFGHBULGKI-VOTSOKGWSA-N
XLogP1.17
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Diazo-4-methylpent-4-ene-2-one
CID 54027511
3-Imino-2-methylhept-1-en-4-one
CID 123362365
4-Iminohex-5-en-2-one
CID 123981827
4-Imino-3-methylidenepentan-2-one
CID 141964336
2,3-Diimino-4-methylidenecyclopentan-1-one;ethane
CID 145665972
3-Methylidenehexan-2-imine;pentan-2-one
CID 177040089
2-Imino-3-methylidenecyclohexan-1-one
CID 178040527
(3E)-3-hydroxyimino-4-methylpent-4-en-2-one
CID 45085265
3-Hydroxyimino-4-methylpent-4-en-2-one
CID 71437996
2,3-Diimino-4-methylidenecyclopentan-1-one
CID 145665973

Frequently Asked Questions

What is the IUPAC name of 3-imino-4-methylpent-4-en-2-one?
The IUPAC name of 3-imino-4-methylpent-4-en-2-one (CID 143907684) is 3-imino-4-methylpent-4-en-2-one.
What is the SMILES notation for 3-imino-4-methylpent-4-en-2-one?
The canonical SMILES for 3-imino-4-methylpent-4-en-2-one is [H]/N=C(\C(=C)C)C(C)=O.
What is the InChIKey of 3-imino-4-methylpent-4-en-2-one?
The InChIKey is YSEMAFGHBULGKI-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H9NO/c1-4(2)6(7)5(3)8/h7H,1H2,2-3H3/b7-6+.
What are the key properties of 3-imino-4-methylpent-4-en-2-one?
3-imino-4-methylpent-4-en-2-one has a molecular weight of 111.14 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-4-methylpent-4-en-2-one is sourced from PubChem (CID 143907684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).