1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one

C10H13N3O4 — CID 104697236

IUPAC1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one
SMILESCCC(C)C(=O)Cn1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C10H13N3O4/c1-3-7(2)9(14)6-12-5-8(13(16)17)4-11-10(12)15/h4-5,7H,3,6H2,1-2H3
InChIKeyNZTHYJLYWDSPSU-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.77
Rot. Bonds5

About 1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one

1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one (PubChem CID 104697236) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one.

Molecular Properties

Compound Name1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one
PubChem CID104697236
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one
SMILESCCC(C)C(=O)Cn1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C10H13N3O4/c1-3-7(2)9(14)6-12-5-8(13(16)17)4-11-10(12)15/h4-5,7H,3,6H2,1-2H3
InChIKeyNZTHYJLYWDSPSU-UHFFFAOYSA-N
XLogP0.77
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.77
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-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one
CID 113448972
1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697353
1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one
CID 113442591
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one
CID 103073017
1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
CID 113442584
1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one
CID 104697363
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one
CID 104697409
4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 104697095
1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one
CID 104697248
ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate
CID 113442579
1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697360

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one?
The IUPAC name of 1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one (CID 104697236) is 1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one.
What is the SMILES notation for 1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one?
The canonical SMILES for 1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one is CCC(C)C(=O)Cn1cc([N+](=O)[O-])cnc1=O.
What is the InChIKey of 1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one?
The InChIKey is NZTHYJLYWDSPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-3-7(2)9(14)6-12-5-8(13(16)17)4-11-10(12)15/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one?
1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one has a molecular weight of 239.23 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one is sourced from PubChem (CID 104697236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).