N-(3-bromo-5-methylphenyl)-4-nitrobenzamide

C14H11BrN2O3 — CID 104938740

IUPACN-(3-bromo-5-methylphenyl)-4-nitrobenzamide
SMILESCc1cc(Br)cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H11BrN2O3/c1-9-6-11(15)8-12(7-9)16-14(18)10-2-4-13(5-3-10)17(19)20/h2-8H,1H3,(H,16,18)
InChIKeyRZXIDPPHBVLJJX-UHFFFAOYSA-N
MW335.16 g/mol
LogP3.92
Rot. Bonds3

About N-(3-bromo-5-methylphenyl)-4-nitrobenzamide

N-(3-bromo-5-methylphenyl)-4-nitrobenzamide (PubChem CID 104938740) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is N-(3-bromo-5-methylphenyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-bromo-5-methylphenyl)-4-nitrobenzamide
PubChem CID104938740
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC NameN-(3-bromo-5-methylphenyl)-4-nitrobenzamide
SMILESCc1cc(Br)cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H11BrN2O3/c1-9-6-11(15)8-12(7-9)16-14(18)10-2-4-13(5-3-10)17(19)20/h2-8H,1H3,(H,16,18)
InChIKeyRZXIDPPHBVLJJX-UHFFFAOYSA-N
XLogP3.92
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.92
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-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
N-(3-bromo-5-methylphenyl)-3-chloro-5-nitrobenzamide
CID 107583778
N-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide
CID 104938562
N-(3-bromo-5-methylphenyl)-4-tert-butylbenzamide
CID 84512530
N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
3-bromo-N-[4-[(4-nitrobenzoyl)amino]phenyl]benzamide
CID 3455243
3-bromo-5-methyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 104852061
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-(2-chloro-4,6-dimethylphenyl)-4-nitrobenzamide
CID 2673711
4-bromo-N-(3-bromo-5-methylphenyl)-3-methylbenzamide
CID 107583817
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
N-(5-bromo-2-chlorophenyl)-4-nitrobenzamide
CID 62908932

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylphenyl)-4-nitrobenzamide?
The IUPAC name of N-(3-bromo-5-methylphenyl)-4-nitrobenzamide (CID 104938740) is N-(3-bromo-5-methylphenyl)-4-nitrobenzamide.
What is the SMILES notation for N-(3-bromo-5-methylphenyl)-4-nitrobenzamide?
The canonical SMILES for N-(3-bromo-5-methylphenyl)-4-nitrobenzamide is Cc1cc(Br)cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(3-bromo-5-methylphenyl)-4-nitrobenzamide?
The InChIKey is RZXIDPPHBVLJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c1-9-6-11(15)8-12(7-9)16-14(18)10-2-4-13(5-3-10)17(19)20/h2-8H,1H3,(H,16,18).
What are the key properties of N-(3-bromo-5-methylphenyl)-4-nitrobenzamide?
N-(3-bromo-5-methylphenyl)-4-nitrobenzamide has a molecular weight of 335.16 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methylphenyl)-4-nitrobenzamide is sourced from PubChem (CID 104938740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).