N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide

C13H12N4O5 — CID 873566

IUPACN-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide
SMILESCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)cc(=O)n(C)c1=O
InChIInChI=1S/C13H12N4O5/c1-15-10(7-11(18)16(2)13(15)20)14-12(19)8-4-3-5-9(6-8)17(21)22/h3-7H,1-2H3,(H,14,19)
InChIKeyGSSXTRHPKUINJJ-UHFFFAOYSA-N
MW304.26 g/mol
LogP0.24
Rot. Bonds3

About N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide

N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide (PubChem CID 873566) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide
PubChem CID873566
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC NameN-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide
SMILESCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)cc(=O)n(C)c1=O
InChIInChI=1S/C13H12N4O5/c1-15-10(7-11(18)16(2)13(15)20)14-12(19)8-4-3-5-9(6-8)17(21)22/h3-7H,1-2H3,(H,14,19)
InChIKeyGSSXTRHPKUINJJ-UHFFFAOYSA-N
XLogP0.24
TPSA116.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 50.24
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 45284644
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide
CID 3561615
N-(2,6-diethylphenyl)-3-nitrobenzamide
CID 731505
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide
CID 135520856
N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide
CID 5008870
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide?
The IUPAC name of N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide (CID 873566) is N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide?
The canonical SMILES for N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide is Cn1c(NC(=O)c2cccc([N+](=O)[O-])c2)cc(=O)n(C)c1=O.
What is the InChIKey of N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide?
The InChIKey is GSSXTRHPKUINJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-15-10(7-11(18)16(2)13(15)20)14-12(19)8-4-3-5-9(6-8)17(21)22/h3-7H,1-2H3,(H,14,19).
What are the key properties of N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide?
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide has a molecular weight of 304.26 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 873566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).