N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide

C11H8N4O5 — CID 2148521

IUPACN-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide
SMILESO=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H8N4O5/c16-9-5-8(13-11(18)14-9)12-10(17)6-2-1-3-7(4-6)15(19)20/h1-5H,(H3,12,13,14,16,17,18)
InChIKeyPOBLJFCKEOOMBO-UHFFFAOYSA-N
MW276.21 g/mol
LogP0.22
Rot. Bonds3

About N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide

N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide (PubChem CID 2148521) has the molecular formula C11H8N4O5 and a molecular weight of 276.21 g/mol. Its IUPAC name is N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide
PubChem CID2148521
Molecular FormulaC11H8N4O5
Molecular Weight276.21 g/mol
Exact Mass276.05
IUPAC NameN-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide
SMILESO=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H8N4O5/c16-9-5-8(13-11(18)14-9)12-10(17)6-2-1-3-7(4-6)15(19)20/h1-5H,(H3,12,13,14,16,17,18)
InChIKeyPOBLJFCKEOOMBO-UHFFFAOYSA-N
XLogP0.22
TPSA137.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2,4-dioxo-1H-pyrimidin-6-yl)benzamide
CID 3436100
3-nitro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 3863053
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-(2,6-diethylphenyl)-3-nitrobenzamide
CID 731505
N-(4-chloro-3-hydroxyphenyl)-3-nitrobenzamide
CID 64786524
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-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide?
The IUPAC name of N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide (CID 2148521) is N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide?
The canonical SMILES for N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide is O=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide?
The InChIKey is POBLJFCKEOOMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O5/c16-9-5-8(13-11(18)14-9)12-10(17)6-2-1-3-7(4-6)15(19)20/h1-5H,(H3,12,13,14,16,17,18).
What are the key properties of N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide?
N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide has a molecular weight of 276.21 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide is sourced from PubChem (CID 2148521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).