1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione

C13H11N3O5 — CID 63801169

IUPAC1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
SMILESCc1ccccc1C(=O)Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C13H11N3O5/c1-8-4-2-3-5-9(8)11(17)7-15-6-10(16(20)21)12(18)14-13(15)19/h2-6H,7H2,1H3,(H,14,18,19)
InChIKeyCUJZODNVBXKOMO-UHFFFAOYSA-N
MW289.25 g/mol
LogP0.64
Rot. Bonds4

About 1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione

1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione (PubChem CID 63801169) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
PubChem CID63801169
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
SMILESCc1ccccc1C(=O)Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C13H11N3O5/c1-8-4-2-3-5-9(8)11(17)7-15-6-10(16(20)21)12(18)14-13(15)19/h2-6H,7H2,1H3,(H,14,18,19)
InChIKeyCUJZODNVBXKOMO-UHFFFAOYSA-N
XLogP0.64
TPSA115.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 50.64
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

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methylbenzamide
CID 4791018
6-Benzoyl-1-(methoxymethyl)-5-methyl-pyrimidine-2,4-dione
CID 393264
4,6-dimethyl-3-nitro-1-(2-oxo-2-phenylethyl)pyridin-2(1H)-one
CID 1384058
3-phenacyl-1H-pyrimidine-2,4-dione
CID 10443828
3-Nitro-1-(2-oxo-2-phenyl-ethyl)-1H-pyridin-2-one
CID 569447
N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-methylbenzamide
CID 711860
1-Benzoyl-5-nitropyrimidine-2,4(1h,3h)-dione
CID 129843165
1,3-Diacetyl-4-benzoyl-5-(nitromethyl)imidazol-2-one
CID 134984805
5-Fluoro-1-[2-(2-methylphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 60973005
1-[2-(3,4-Difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one
CID 62101970
1-[2-(2,6-Difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one
CID 62102135
1-[2-(3-Fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one
CID 62102294

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione (CID 63801169) is 1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione is Cc1ccccc1C(=O)Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is CUJZODNVBXKOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-8-4-2-3-5-9(8)11(17)7-15-6-10(16(20)21)12(18)14-13(15)19/h2-6H,7H2,1H3,(H,14,18,19).
What are the key properties of 1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione?
1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 289.25 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63801169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).