3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one

C9H9N3O3 — CID 134857161

IUPAC3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one
SMILESCC(=O)N1CCC(=O)N=C1/C=C\N=C=O
InChIInChI=1S/C9H9N3O3/c1-7(14)12-5-3-9(15)11-8(12)2-4-10-6-13/h2,4H,3,5H2,1H3/b4-2-
InChIKeyCHPLXWKUIUIOOR-RQOWECAXSA-N
MW207.19 g/mol
LogP0.01
Rot. Bonds2

About 3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one

3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one (PubChem CID 134857161) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one.

Molecular Properties

Compound Name3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one
PubChem CID134857161
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one
SMILESCC(=O)N1CCC(=O)N=C1/C=C\N=C=O
InChIInChI=1S/C9H9N3O3/c1-7(14)12-5-3-9(15)11-8(12)2-4-10-6-13/h2,4H,3,5H2,1H3/b4-2-
InChIKeyCHPLXWKUIUIOOR-RQOWECAXSA-N
XLogP0.01
TPSA79.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2H-Pyrido(1,2-a)pyrimidine-2,4(3H)-dione
CID 261420
3-Methylpyrido[1,2-a]pyrimidine-2,4-dione
CID 5163266
N-(1-ethenyl-2-oxopyrimidin-4-yl)acetamide
CID 85772806
Pyrido[1,2-a]pyrimidin-4(2h)-one
CID 129845012
3-Methyl-2,3-dihydropyrido[1,2-a]pyrimidin-4-one
CID 155814950
2-methyl-N-(1-methyl-2-oxopyrimidin-4-yl)propanamide
CID 21344765
(3R)-3-methylpyrido[1,2-a]pyrimidine-2,4-dione
CID 59289977
N-acetyl-N-(1-acetyl-2-oxopyrimidin-4-yl)acetamide
CID 67640462
2,3-Bis(ethenyl)-5-methylpyrimidin-4-one
CID 145481173
ethane;N-(1-methyl-2-oxopyrimidin-4-yl)acetamide
CID 162724368
1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione
CID 167065196
N-(1-methyl-2-oxopyrimidin-4-yl)propanamide
CID 72620162

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one?
The IUPAC name of 3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one (CID 134857161) is 3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one.
What is the SMILES notation for 3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one?
The canonical SMILES for 3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one is CC(=O)N1CCC(=O)N=C1/C=C\N=C=O.
What is the InChIKey of 3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one?
The InChIKey is CHPLXWKUIUIOOR-RQOWECAXSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-7(14)12-5-3-9(15)11-8(12)2-4-10-6-13/h2,4H,3,5H2,1H3/b4-2-.
What are the key properties of 3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one?
3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one has a molecular weight of 207.19 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one is sourced from PubChem (CID 134857161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).