3,5-dinitro-N-(1-phenylethyl)benzamide

C15H13N3O5 — CID 606818

IUPAC3,5-dinitro-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H13N3O5/c1-10(11-5-3-2-4-6-11)16-15(19)12-7-13(17(20)21)9-14(8-12)18(22)23/h2-10H,1H3,(H,16,19)
InChIKeyABEVDCGKLRIYRW-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.99
Rot. Bonds5

About 3,5-dinitro-N-(1-phenylethyl)benzamide

3,5-dinitro-N-(1-phenylethyl)benzamide (PubChem CID 606818) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is 3,5-dinitro-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-(1-phenylethyl)benzamide
PubChem CID606818
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name3,5-dinitro-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H13N3O5/c1-10(11-5-3-2-4-6-11)16-15(19)12-7-13(17(20)21)9-14(8-12)18(22)23/h2-10H,1H3,(H,16,19)
InChIKeyABEVDCGKLRIYRW-UHFFFAOYSA-N
XLogP2.99
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
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

Benzamide, N-(3-nitrophenyl)-
CID 78503
(R)-(-)-N-(3,5-Dinitrobenzoyl)-alpha-phenylethylamine
CID 2794133
N-(2-Methyl-5-nitrophenyl)benzamide
CID 269062
Benzeneacetamide, N-(3-nitrophenyl)-
CID 531991
N-(2-hydroxy-ethyl)-3,5-dinitro-benzamide
CID 351143
3-(4-Fluoroanilino)-1-(3-nitrophenyl)-1-propanone
CID 580285
N-((Benzoylamino)(3-nitrophenyl)methyl)benzamide
CID 1371821
2-nitro-N-(2-phenylethyl)benzamide
CID 720792
5-Nitro-1,2-dihydroisoquinolin-1-one
CID 231378
4'-Fluoro-3-nitrobenzanilide
CID 765293
N-(5-Hydroxycarbamoyl-pentyl)-4-nitro-benzamide
CID 9943996
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide hydrochloride
CID 14783868

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-(1-phenylethyl)benzamide?
The IUPAC name of 3,5-dinitro-N-(1-phenylethyl)benzamide (CID 606818) is 3,5-dinitro-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 3,5-dinitro-N-(1-phenylethyl)benzamide?
The canonical SMILES for 3,5-dinitro-N-(1-phenylethyl)benzamide is CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 3,5-dinitro-N-(1-phenylethyl)benzamide?
The InChIKey is ABEVDCGKLRIYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-10(11-5-3-2-4-6-11)16-15(19)12-7-13(17(20)21)9-14(8-12)18(22)23/h2-10H,1H3,(H,16,19).
What are the key properties of 3,5-dinitro-N-(1-phenylethyl)benzamide?
3,5-dinitro-N-(1-phenylethyl)benzamide has a molecular weight of 315.29 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 606818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).