N-[2-(bromomethyl)phenyl]-4-nitrobenzamide

C14H11BrN2O3 — CID 114309682

IUPACN-[2-(bromomethyl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccccc1CBr)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11BrN2O3/c15-9-11-3-1-2-4-13(11)16-14(18)10-5-7-12(8-6-10)17(19)20/h1-8H,9H2,(H,16,18)
InChIKeyULJSBIMWHFAMPJ-UHFFFAOYSA-N
MW335.16 g/mol
LogP3.74
Rot. Bonds4

About N-[2-(bromomethyl)phenyl]-4-nitrobenzamide

N-[2-(bromomethyl)phenyl]-4-nitrobenzamide (PubChem CID 114309682) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is N-[2-(bromomethyl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)phenyl]-4-nitrobenzamide
PubChem CID114309682
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC NameN-[2-(bromomethyl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccccc1CBr)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11BrN2O3/c15-9-11-3-1-2-4-13(11)16-14(18)10-5-7-12(8-6-10)17(19)20/h1-8H,9H2,(H,16,18)
InChIKeyULJSBIMWHFAMPJ-UHFFFAOYSA-N
XLogP3.74
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.74
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

N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
N-(2-formylphenyl)-4-nitrobenzamide
CID 142750157
N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2674902
N-[2-(bromomethyl)phenyl]-3,5-dihydroxybenzamide
CID 107706038
1-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]urea
CID 4850582
4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126001785
N-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide
CID 52912285
4-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 788210
2-amino-N-(2-ethylphenyl)-5-nitrobenzamide
CID 62059857
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
CID 23934195
3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide
CID 114298353
N-(2-methoxyethyl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 2208926

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)phenyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(bromomethyl)phenyl]-4-nitrobenzamide (CID 114309682) is N-[2-(bromomethyl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(bromomethyl)phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(bromomethyl)phenyl]-4-nitrobenzamide is O=C(Nc1ccccc1CBr)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(bromomethyl)phenyl]-4-nitrobenzamide?
The InChIKey is ULJSBIMWHFAMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c15-9-11-3-1-2-4-13(11)16-14(18)10-5-7-12(8-6-10)17(19)20/h1-8H,9H2,(H,16,18).
What are the key properties of N-[2-(bromomethyl)phenyl]-4-nitrobenzamide?
N-[2-(bromomethyl)phenyl]-4-nitrobenzamide has a molecular weight of 335.16 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 114309682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).