1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one

C11H13N3O4 — CID 113448972

IUPAC1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])cnc1=O)C1CCCC1
InChIInChI=1S/C11H13N3O4/c15-10(8-3-1-2-4-8)7-13-6-9(14(17)18)5-12-11(13)16/h5-6,8H,1-4,7H2
InChIKeyMSMILROEZLKEHB-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.91
Rot. Bonds4

About 1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one

1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one (PubChem CID 113448972) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one.

Molecular Properties

Compound Name1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one
PubChem CID113448972
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])cnc1=O)C1CCCC1
InChIInChI=1S/C11H13N3O4/c15-10(8-3-1-2-4-8)7-13-6-9(14(17)18)5-12-11(13)16/h5-6,8H,1-4,7H2
InChIKeyMSMILROEZLKEHB-UHFFFAOYSA-N
XLogP0.91
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one
CID 104697236
1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one
CID 113442591
1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one
CID 104697257
1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697357
4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 104697095
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one
CID 103073017
1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
N-(5-nitro-2-pyridinyl)cyclohexanecarboxamide
CID 2931199
5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
CID 113442584
1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide
CID 104697400
5-nitro-1-[[4-(sulfanylmethyl)oxan-4-yl]methyl]pyrimidin-2-one
CID 104697415
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one
CID 104697409

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one?
The IUPAC name of 1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one (CID 113448972) is 1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one.
What is the SMILES notation for 1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one?
The canonical SMILES for 1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one is O=C(Cn1cc([N+](=O)[O-])cnc1=O)C1CCCC1.
What is the InChIKey of 1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one?
The InChIKey is MSMILROEZLKEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c15-10(8-3-1-2-4-8)7-13-6-9(14(17)18)5-12-11(13)16/h5-6,8H,1-4,7H2.
What are the key properties of 1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one?
1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one has a molecular weight of 251.24 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one is sourced from PubChem (CID 113448972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).