3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide

C14H10BrClN2O3 — CID 114298353

IUPAC3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide
SMILESO=C(Nc1ccccc1CCl)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10BrClN2O3/c15-11-5-10(6-12(7-11)18(20)21)14(19)17-13-4-2-1-3-9(13)8-16/h1-7H,8H2,(H,17,19)
InChIKeyYVPDFLJLOPMUBJ-UHFFFAOYSA-N
MW369.60 g/mol
LogP4.35
Rot. Bonds4

About 3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide

3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide (PubChem CID 114298353) has the molecular formula C14H10BrClN2O3 and a molecular weight of 369.60 g/mol. Its IUPAC name is 3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide
PubChem CID114298353
Molecular FormulaC14H10BrClN2O3
Molecular Weight369.60 g/mol
Exact Mass367.96
IUPAC Name3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide
SMILESO=C(Nc1ccccc1CCl)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10BrClN2O3/c15-11-5-10(6-12(7-11)18(20)21)14(19)17-13-4-2-1-3-9(13)8-16/h1-7H,8H2,(H,17,19)
InChIKeyYVPDFLJLOPMUBJ-UHFFFAOYSA-N
XLogP4.35
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.60
LogP ≤ 54.35
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

3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide
CID 114298509
3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide
CID 107640528
N-[2-(chloromethyl)phenyl]-3,5-dimethylbenzamide
CID 114298542
N-[2-(bromomethyl)phenyl]-4-nitrobenzamide
CID 114309682
N-[2-(ethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 4949361
3-bromo-5-chloro-N-(2-nitrophenyl)benzamide
CID 107951960
1-N,3-N-bis(2-fluorophenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 2873591
5-bromo-2-chloro-N-[2-(chloromethyl)phenyl]benzamide
CID 114298302
N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide
CID 4159361
N-[2-(chloromethyl)phenyl]-3,5-dimethoxybenzamide
CID 114298485
(3-bromo-5-nitrophenyl)-phenylmethanone
CID 71285821
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide (CID 114298353) is 3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide is O=C(Nc1ccccc1CCl)c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide?
The InChIKey is YVPDFLJLOPMUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O3/c15-11-5-10(6-12(7-11)18(20)21)14(19)17-13-4-2-1-3-9(13)8-16/h1-7H,8H2,(H,17,19).
What are the key properties of 3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide?
3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide has a molecular weight of 369.60 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide is sourced from PubChem (CID 114298353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).