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

C11H7N5O7 — CID 3095057

IUPACN-(2,4-dioxo-1H-pyrimidin-5-yl)-3,5-dinitrobenzamide
SMILESO=C(Nc1c[nH]c(=O)[nH]c1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H7N5O7/c17-9(13-8-4-12-11(19)14-10(8)18)5-1-6(15(20)21)3-7(2-5)16(22)23/h1-4H,(H,13,17)(H2,12,14,18,19)
InChIKeyJLBFXFJVOSXWBX-UHFFFAOYSA-N
MW321.21 g/mol
LogP0.13
Rot. Bonds4

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

N-(2,4-dioxo-1H-pyrimidin-5-yl)-3,5-dinitrobenzamide (PubChem CID 3095057) has the molecular formula C11H7N5O7 and a molecular weight of 321.21 g/mol. Its IUPAC name is N-(2,4-dioxo-1H-pyrimidin-5-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(2,4-dioxo-1H-pyrimidin-5-yl)-3,5-dinitrobenzamide
PubChem CID3095057
Molecular FormulaC11H7N5O7
Molecular Weight321.21 g/mol
Exact Mass321.03
IUPAC NameN-(2,4-dioxo-1H-pyrimidin-5-yl)-3,5-dinitrobenzamide
SMILESO=C(Nc1c[nH]c(=O)[nH]c1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H7N5O7/c17-9(13-8-4-12-11(19)14-10(8)18)5-1-6(15(20)21)3-7(2-5)16(22)23/h1-4H,(H,13,17)(H2,12,14,18,19)
InChIKeyJLBFXFJVOSXWBX-UHFFFAOYSA-N
XLogP0.13
TPSA181.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 50.13
H-Bond Donors ≤ 53
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

(R)-(-)-N-(3,5-Dinitrobenzoyl)-alpha-phenylethylamine
CID 2794133
N-{[(1-cyclopropylethyl)amino]carbonyl}-3-nitrobenzamide
CID 2829762
N-(cyclopropylmethyl)-3,5-dinitrobenzamide
CID 4374687
N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-methyl-4-nitrobenzamide
CID 3718299
N-Methyl-3,5-dinitrobenzamide
CID 351138
3,5-dinitro-N-(2-phenylethyl)benzamide
CID 351145
1-(3,5-Dinitrobenzoyl)-4-methylpiperazine
CID 2173476
3,5-dinitro-N-(4-phenylbutyl)benzamide
CID 2755820
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-(2-Aminoethyl)-3-nitrobenzamide
CID 10679922
3,5-bis[(2,2-dimethylpropanoyl)amino]-N-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)benzamide
CID 2249455
N-(2-methylpropyl)-3,5-dinitrobenzamide
CID 3113354

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dioxo-1H-pyrimidin-5-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-(2,4-dioxo-1H-pyrimidin-5-yl)-3,5-dinitrobenzamide (CID 3095057) is N-(2,4-dioxo-1H-pyrimidin-5-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(2,4-dioxo-1H-pyrimidin-5-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(2,4-dioxo-1H-pyrimidin-5-yl)-3,5-dinitrobenzamide is O=C(Nc1c[nH]c(=O)[nH]c1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-dioxo-1H-pyrimidin-5-yl)-3,5-dinitrobenzamide?
The InChIKey is JLBFXFJVOSXWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O7/c17-9(13-8-4-12-11(19)14-10(8)18)5-1-6(15(20)21)3-7(2-5)16(22)23/h1-4H,(H,13,17)(H2,12,14,18,19).
What are the key properties of N-(2,4-dioxo-1H-pyrimidin-5-yl)-3,5-dinitrobenzamide?
N-(2,4-dioxo-1H-pyrimidin-5-yl)-3,5-dinitrobenzamide has a molecular weight of 321.21 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dioxo-1H-pyrimidin-5-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 3095057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).