2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide

C15H13BrN2O3 — CID 103110629

IUPAC2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide
SMILESCc1c(CNC(=O)c2ccccc2Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN2O3/c1-10-11(5-4-8-14(10)18(20)21)9-17-15(19)12-6-2-3-7-13(12)16/h2-8H,9H2,1H3,(H,17,19)
InChIKeyNCWIHPUOQYZZPP-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.60
Rot. Bonds4

About 2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide

2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide (PubChem CID 103110629) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide
PubChem CID103110629
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide
SMILESCc1c(CNC(=O)c2ccccc2Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN2O3/c1-10-11(5-4-8-14(10)18(20)21)9-17-15(19)12-6-2-3-7-13(12)16/h2-8H,9H2,1H3,(H,17,19)
InChIKeyNCWIHPUOQYZZPP-UHFFFAOYSA-N
XLogP3.60
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.60
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

N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103114767
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
(1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81379184
4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 103109439
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide
CID 62951005
N-[(2-fluorophenyl)methyl]-2-nitrobenzamide
CID 7924688
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
2-methyl-2-(methylamino)-N-[(2-methyl-3-nitrophenyl)methyl]propanamide
CID 103109500
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide?
The IUPAC name of 2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide (CID 103110629) is 2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide?
The canonical SMILES for 2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide is Cc1c(CNC(=O)c2ccccc2Br)cccc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide?
The InChIKey is NCWIHPUOQYZZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-10-11(5-4-8-14(10)18(20)21)9-17-15(19)12-6-2-3-7-13(12)16/h2-8H,9H2,1H3,(H,17,19).
What are the key properties of 2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide?
2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide has a molecular weight of 349.18 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 103110629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).