3-deuterio-2-nitro-N-phenylbenzamide

C13H10N2O3 — CID 175816152

IUPAC3-deuterio-2-nitro-N-phenylbenzamide
SMILES[2H]c1cccc(C(=O)Nc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O3/c16-13(14-10-6-2-1-3-7-10)11-8-4-5-9-12(11)15(17)18/h1-9H,(H,14,16)/i9D
InChIKeyRNFCQIOHQPIUOI-QOWOAITPSA-N
MW243.24 g/mol
LogP2.85
Rot. Bonds3

About 3-deuterio-2-nitro-N-phenylbenzamide

3-deuterio-2-nitro-N-phenylbenzamide (PubChem CID 175816152) has the molecular formula C13H10N2O3 and a molecular weight of 243.24 g/mol. Its IUPAC name is 3-deuterio-2-nitro-N-phenylbenzamide.

Molecular Properties

Compound Name3-deuterio-2-nitro-N-phenylbenzamide
PubChem CID175816152
Molecular FormulaC13H10N2O3
Molecular Weight243.24 g/mol
Exact Mass243.08
IUPAC Name3-deuterio-2-nitro-N-phenylbenzamide
SMILES[2H]c1cccc(C(=O)Nc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O3/c16-13(14-10-6-2-1-3-7-10)11-8-4-5-9-12(11)15(17)18/h1-9H,(H,14,16)/i9D
InChIKeyRNFCQIOHQPIUOI-QOWOAITPSA-N
XLogP2.85
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,3-dinitro-N-phenylbenzamide
CID 18931494
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
2-nitro-N-pyridin-4-ylbenzamide
CID 766646
[2-nitro-6-(phenylcarbamoyl)phenyl] hypochlorite
CID 174856646
2-hydroxy-3-nitro-N-phenylbenzamide;2-hydroxy-N-phenylbenzamide
CID 157455214
2-nitro-N-[4-[4-[(2-nitrobenzoyl)amino]phenoxy]phenyl]benzamide
CID 2832157
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
N-(4-formylphenyl)-2-nitrobenzamide
CID 25179247
2-nitro-N-[4-(1-phenylethylamino)phenyl]benzamide
CID 55986151
2-carboxy-4-[(2-nitrobenzoyl)amino]phenolate
CID 54714318
4-chloro-2-nitro-6-(phenylcarbamoyl)phenolate
CID 7038591

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-2-nitro-N-phenylbenzamide?
The IUPAC name of 3-deuterio-2-nitro-N-phenylbenzamide (CID 175816152) is 3-deuterio-2-nitro-N-phenylbenzamide.
What is the SMILES notation for 3-deuterio-2-nitro-N-phenylbenzamide?
The canonical SMILES for 3-deuterio-2-nitro-N-phenylbenzamide is [2H]c1cccc(C(=O)Nc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3-deuterio-2-nitro-N-phenylbenzamide?
The InChIKey is RNFCQIOHQPIUOI-QOWOAITPSA-N. The full InChI is InChI=1S/C13H10N2O3/c16-13(14-10-6-2-1-3-7-10)11-8-4-5-9-12(11)15(17)18/h1-9H,(H,14,16)/i9D.
What are the key properties of 3-deuterio-2-nitro-N-phenylbenzamide?
3-deuterio-2-nitro-N-phenylbenzamide has a molecular weight of 243.24 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-2-nitro-N-phenylbenzamide is sourced from PubChem (CID 175816152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).