(E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one

C8H13NO — CID 142620524

IUPAC(E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one
SMILESC/C=C(C(C)=O)\C(C)=N\C
InChIInChI=1S/C8H13NO/c1-5-8(7(3)10)6(2)9-4/h5H,1-4H3/b8-5+,9-6+
InChIKeyXNYOWUGVWMCWFR-XVYDYJIPSA-N
MW139.20 g/mol
LogP1.61
Rot. Bonds2

About (E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one

(E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one (PubChem CID 142620524) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one
PubChem CID142620524
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one
SMILESC/C=C(C(C)=O)\C(C)=N\C
InChIInChI=1S/C8H13NO/c1-5-8(7(3)10)6(2)9-4/h5H,1-4H3/b8-5+,9-6+
InChIKeyXNYOWUGVWMCWFR-XVYDYJIPSA-N
XLogP1.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.61
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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Related Compounds

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CID 123477052
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CID 155718417
2,3,5,6-Tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 22979279
2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 57553800
2,6-Dimethyl-4-methyliminocyclohexa-2,5-dien-1-one;yttrium
CID 58194049
3-Methyl-5-methyliminohex-3-en-2-one
CID 59498255
1-(6-Methyl-2,3-dihydropyridin-5-yl)ethanone
CID 89404439
(Z)-5-ethylimino-3-methylhept-2-en-4-one
CID 91558890
(Z)-3-methyl-5-methyliminohept-2-en-4-one
CID 91610518
1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone
CID 97298650
(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one
CID 123220309
3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one
CID 123346614

Frequently Asked Questions

What is the IUPAC name of (E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one?
The IUPAC name of (E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one (CID 142620524) is (E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one.
What is the SMILES notation for (E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one?
The canonical SMILES for (E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one is C/C=C(C(C)=O)\C(C)=N\C.
What is the InChIKey of (E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one?
The InChIKey is XNYOWUGVWMCWFR-XVYDYJIPSA-N. The full InChI is InChI=1S/C8H13NO/c1-5-8(7(3)10)6(2)9-4/h5H,1-4H3/b8-5+,9-6+.
What are the key properties of (E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one?
(E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one has a molecular weight of 139.20 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one is sourced from PubChem (CID 142620524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).