(E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one

C8H13NO2 — CID 137272943

IUPAC(E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one
SMILESC/N=C(C)/C(C(C)=O)=C(/C)O
InChIInChI=1S/C8H13NO2/c1-5(9-4)8(6(2)10)7(3)11/h10H,1-4H3/b8-6+,9-5+
InChIKeyYVYGVQUMBSZADL-RFSWUZDDSA-N
MW155.20 g/mol
LogP1.50
Rot. Bonds2

About (E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one

(E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one (PubChem CID 137272943) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one
PubChem CID137272943
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one
SMILESC/N=C(C)/C(C(C)=O)=C(/C)O
InChIInChI=1S/C8H13NO2/c1-5(9-4)8(6(2)10)7(3)11/h10H,1-4H3/b8-6+,9-5+
InChIKeyYVYGVQUMBSZADL-RFSWUZDDSA-N
XLogP1.50
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-2,6-dimethyl-2,3-dihydro-1H-pyridin-4-one
CID 136182319
1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone
CID 97298650
3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one
CID 123346614
4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one
CID 123410463
1-(3-hydroxy-5-methyl-2H-pyrrol-4-yl)ethanone
CID 136114295
3-Ethanimidoyl-4-hydroxypent-3-en-2-one
CID 136217899
3-(1-Aminoethylidene)pentane-2,4-dione
CID 136599992
(E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one
CID 142620524
3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene
CID 143127775
3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane
CID 143127939
(E)-3,4-dimethyl-5-methyliminohex-3-en-2-one
CID 143364858
ethane;(E)-4-hydroxy-3-methyl-5-methyliminohex-3-en-2-one
CID 144104546

Frequently Asked Questions

What is the IUPAC name of (E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one (CID 137272943) is (E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one is C/N=C(C)/C(C(C)=O)=C(/C)O.
What is the InChIKey of (E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one?
The InChIKey is YVYGVQUMBSZADL-RFSWUZDDSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5(9-4)8(6(2)10)7(3)11/h10H,1-4H3/b8-6+,9-5+.
What are the key properties of (E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one?
(E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one has a molecular weight of 155.20 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 137272943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).