1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one

C8H11N3O4 — CID 104697248

IUPAC1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one
SMILESCC(O)C(C)n1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C8H11N3O4/c1-5(6(2)12)10-4-7(11(14)15)3-9-8(10)13/h3-6,12H,1-2H3
InChIKeyLJDRLYJZHBTNRV-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.09
Rot. Bonds3

About 1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one

1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one (PubChem CID 104697248) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one.

Molecular Properties

Compound Name1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one
PubChem CID104697248
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one
SMILESCC(O)C(C)n1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C8H11N3O4/c1-5(6(2)12)10-4-7(11(14)15)3-9-8(10)13/h3-6,12H,1-2H3
InChIKeyLJDRLYJZHBTNRV-UHFFFAOYSA-N
XLogP0.09
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.09
H-Bond Donors ≤ 51
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-hydroxybutan-2-yl)-5-methylpyrimidin-2-one
CID 78925706
2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid
CID 104697111
ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate
CID 113442579
1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one
CID 104697236
1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697353
1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one
CID 104697363
5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
CID 113442584
1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol
CID 104626115
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one
CID 104697409
(2R)-1-(5-nitropyrimidin-2-yl)oxypropan-2-ol
CID 139508595
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one
CID 103073017

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one?
The IUPAC name of 1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one (CID 104697248) is 1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one.
What is the SMILES notation for 1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one?
The canonical SMILES for 1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one is CC(O)C(C)n1cc([N+](=O)[O-])cnc1=O.
What is the InChIKey of 1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one?
The InChIKey is LJDRLYJZHBTNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-5(6(2)12)10-4-7(11(14)15)3-9-8(10)13/h3-6,12H,1-2H3.
What are the key properties of 1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one?
1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one has a molecular weight of 213.19 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one is sourced from PubChem (CID 104697248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).