N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C16H13BrN2O5 — CID 9344705

IUPACN-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCc1cc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)ccc1Br
InChIInChI=1S/C16H13BrN2O5/c1-9-6-10(2-3-12(9)17)18-16(20)11-7-14-15(24-5-4-23-14)8-13(11)19(21)22/h2-3,6-8H,4-5H2,1H3,(H,18,20)
InChIKeyUCRJOBQFOZEXFG-UHFFFAOYSA-N
MW393.19 g/mol
LogP3.69
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 9344705) has the molecular formula C16H13BrN2O5 and a molecular weight of 393.19 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID9344705
Molecular FormulaC16H13BrN2O5
Molecular Weight393.19 g/mol
Exact Mass392.00
IUPAC NameN-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCc1cc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)ccc1Br
InChIInChI=1S/C16H13BrN2O5/c1-9-6-10(2-3-12(9)17)18-16(20)11-7-14-15(24-5-4-23-14)8-13(11)19(21)22/h2-3,6-8H,4-5H2,1H3,(H,18,20)
InChIKeyUCRJOBQFOZEXFG-UHFFFAOYSA-N
XLogP3.69
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.19
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344512
N-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 26782025
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide
CID 1370156
N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17457023
1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372026
2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid
CID 120541103
N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide
CID 61038158
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344586
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
2,4-dibromo-N-(3-methyl-4-nitrophenyl)benzamide
CID 103932023
methyl N-[4-[[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]methyl]phenyl]carbamate
CID 55846187

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 9344705) is N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is Cc1cc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is UCRJOBQFOZEXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O5/c1-9-6-10(2-3-12(9)17)18-16(20)11-7-14-15(24-5-4-23-14)8-13(11)19(21)22/h2-3,6-8H,4-5H2,1H3,(H,18,20).
What are the key properties of N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 393.19 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 9344705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).