N-(2-bromo-2-phenylethyl)-2-nitrobenzamide

C15H13BrN2O3 — CID 114308249

IUPACN-(2-bromo-2-phenylethyl)-2-nitrobenzamide
SMILESO=C(NCC(Br)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN2O3/c16-13(11-6-2-1-3-7-11)10-17-15(19)12-8-4-5-9-14(12)18(20)21/h1-9,13H,10H2,(H,17,19)
InChIKeyQFQONMFIIMWNDA-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.46
Rot. Bonds5

About N-(2-bromo-2-phenylethyl)-2-nitrobenzamide

N-(2-bromo-2-phenylethyl)-2-nitrobenzamide (PubChem CID 114308249) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is N-(2-bromo-2-phenylethyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromo-2-phenylethyl)-2-nitrobenzamide
PubChem CID114308249
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC NameN-(2-bromo-2-phenylethyl)-2-nitrobenzamide
SMILESO=C(NCC(Br)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN2O3/c16-13(11-6-2-1-3-7-11)10-17-15(19)12-8-4-5-9-14(12)18(20)21/h1-9,13H,10H2,(H,17,19)
InChIKeyQFQONMFIIMWNDA-UHFFFAOYSA-N
XLogP3.46
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65218323
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CID 59519000

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-phenylethyl)-2-nitrobenzamide?
The IUPAC name of N-(2-bromo-2-phenylethyl)-2-nitrobenzamide (CID 114308249) is N-(2-bromo-2-phenylethyl)-2-nitrobenzamide.
What is the SMILES notation for N-(2-bromo-2-phenylethyl)-2-nitrobenzamide?
The canonical SMILES for N-(2-bromo-2-phenylethyl)-2-nitrobenzamide is O=C(NCC(Br)c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromo-2-phenylethyl)-2-nitrobenzamide?
The InChIKey is QFQONMFIIMWNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-13(11-6-2-1-3-7-11)10-17-15(19)12-8-4-5-9-14(12)18(20)21/h1-9,13H,10H2,(H,17,19).
What are the key properties of N-(2-bromo-2-phenylethyl)-2-nitrobenzamide?
N-(2-bromo-2-phenylethyl)-2-nitrobenzamide has a molecular weight of 349.18 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-phenylethyl)-2-nitrobenzamide is sourced from PubChem (CID 114308249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).