1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one

C10H7N3O5 — CID 113442591

IUPAC1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])cnc1=O)c1ccco1
InChIInChI=1S/C10H7N3O5/c14-8(9-2-1-3-18-9)6-12-5-7(13(16)17)4-11-10(12)15/h1-5H,6H2
InChIKeyQHFFYMZFRCQYFE-UHFFFAOYSA-N
MW249.18 g/mol
LogP0.63
Rot. Bonds4

About 1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one

1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one (PubChem CID 113442591) has the molecular formula C10H7N3O5 and a molecular weight of 249.18 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one
PubChem CID113442591
Molecular FormulaC10H7N3O5
Molecular Weight249.18 g/mol
Exact Mass249.04
IUPAC Name1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])cnc1=O)c1ccco1
InChIInChI=1S/C10H7N3O5/c14-8(9-2-1-3-18-9)6-12-5-7(13(16)17)4-11-10(12)15/h1-5H,6H2
InChIKeyQHFFYMZFRCQYFE-UHFFFAOYSA-N
XLogP0.63
TPSA108.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one
CID 62101804
4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 104697095
1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one
CID 104697236
1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one
CID 113448972
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one
CID 103073017
1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
1-[(2-hydrazinyl-4-pyridinyl)methyl]-5-nitropyrimidin-2-one
CID 104697297
2-(2-ethylimidazol-1-yl)-1-(furan-2-yl)ethanone
CID 61405119
2-(4-chloropyrazol-1-yl)-1-(furan-2-yl)ethanone
CID 61034881
1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one
CID 104697265
2-(2-chloro-4-nitrophenoxy)-1-(furan-2-yl)ethanone
CID 60626106
1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one
CID 104697317

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one?
The IUPAC name of 1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one (CID 113442591) is 1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one?
The canonical SMILES for 1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one is O=C(Cn1cc([N+](=O)[O-])cnc1=O)c1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one?
The InChIKey is QHFFYMZFRCQYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O5/c14-8(9-2-1-3-18-9)6-12-5-7(13(16)17)4-11-10(12)15/h1-5H,6H2.
What are the key properties of 1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one?
1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one has a molecular weight of 249.18 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one is sourced from PubChem (CID 113442591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).