N-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide

C16H15BrN2O3 — CID 86963083

IUPACN-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide
SMILESCc1cc(N(C)C(=O)c2ccc([N+](=O)[O-])cc2C)ccc1Br
InChIInChI=1S/C16H15BrN2O3/c1-10-8-13(19(21)22)4-6-14(10)16(20)18(3)12-5-7-15(17)11(2)9-12/h4-9H,1-3H3
InChIKeySKMLVHKALGYQNB-UHFFFAOYSA-N
MW363.21 g/mol
LogP4.25
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide

N-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide (PubChem CID 86963083) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide
PubChem CID86963083
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC NameN-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide
SMILESCc1cc(N(C)C(=O)c2ccc([N+](=O)[O-])cc2C)ccc1Br
InChIInChI=1S/C16H15BrN2O3/c1-10-8-13(19(21)22)4-6-14(10)16(20)18(3)12-5-7-15(17)11(2)9-12/h4-9H,1-3H3
InChIKeySKMLVHKALGYQNB-UHFFFAOYSA-N
XLogP4.25
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 54.25
H-Bond Donors ≤ 50
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'}

Analyze N-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide (CID 86963083) is N-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide is Cc1cc(N(C)C(=O)c2ccc([N+](=O)[O-])cc2C)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide?
The InChIKey is SKMLVHKALGYQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-10-8-13(19(21)22)4-6-14(10)16(20)18(3)12-5-7-15(17)11(2)9-12/h4-9H,1-3H3.
What are the key properties of N-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide?
N-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide has a molecular weight of 363.21 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide is sourced from PubChem (CID 86963083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).