N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-nitrobenzamide

C11H8N4O5 — CID 3108260

IUPACN-(2,4-dioxo-1H-pyrimidin-5-yl)-3-nitrobenzamide
SMILESO=C(Nc1c[nH]c(=O)[nH]c1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H8N4O5/c16-9(6-2-1-3-7(4-6)15(19)20)13-8-5-12-11(18)14-10(8)17/h1-5H,(H,13,16)(H2,12,14,17,18)
InChIKeyIKSPVEPOYIEEGO-UHFFFAOYSA-N
MW276.21 g/mol
LogP0.22
Rot. Bonds3

About N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-nitrobenzamide

N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-nitrobenzamide (PubChem CID 3108260) has the molecular formula C11H8N4O5 and a molecular weight of 276.21 g/mol. Its IUPAC name is N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,4-dioxo-1H-pyrimidin-5-yl)-3-nitrobenzamide
PubChem CID3108260
Molecular FormulaC11H8N4O5
Molecular Weight276.21 g/mol
Exact Mass276.05
IUPAC NameN-(2,4-dioxo-1H-pyrimidin-5-yl)-3-nitrobenzamide
SMILESO=C(Nc1c[nH]c(=O)[nH]c1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H8N4O5/c16-9(6-2-1-3-7(4-6)15(19)20)13-8-5-12-11(18)14-10(8)17/h1-5H,(H,13,16)(H2,12,14,17,18)
InChIKeyIKSPVEPOYIEEGO-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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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-nitrobenzamide?
The IUPAC name of N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-nitrobenzamide (CID 3108260) is N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-nitrobenzamide?
The canonical SMILES for N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-nitrobenzamide is O=C(Nc1c[nH]c(=O)[nH]c1=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-nitrobenzamide?
The InChIKey is IKSPVEPOYIEEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O5/c16-9(6-2-1-3-7(4-6)15(19)20)13-8-5-12-11(18)14-10(8)17/h1-5H,(H,13,16)(H2,12,14,17,18).
What are the key properties of N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-nitrobenzamide?
N-(2,4-dioxo-1H-pyrimidin-5-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-5-yl)-3-nitrobenzamide is sourced from PubChem (CID 3108260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).