3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile

C15H11BrN2O3 — CID 107663187

IUPAC3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11BrN2O3/c1-10-2-3-11(8-17)6-15(10)21-9-12-4-5-13(16)7-14(12)18(19)20/h2-7H,9H2,1H3
InChIKeyJFFFOZYSOHWBEI-UHFFFAOYSA-N
MW347.17 g/mol
LogP4.12
Rot. Bonds4

About 3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile

3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile (PubChem CID 107663187) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile
PubChem CID107663187
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11BrN2O3/c1-10-2-3-11(8-17)6-15(10)21-9-12-4-5-13(16)7-14(12)18(19)20/h2-7H,9H2,1H3
InChIKeyJFFFOZYSOHWBEI-UHFFFAOYSA-N
XLogP4.12
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile 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

4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile
CID 103760077
1-[(4-bromo-2-nitrophenyl)methoxy]-4-fluoro-2-methylbenzene
CID 114382705
3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 107283826
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699
3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile
CID 63462861
2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine
CID 114381887
4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
CID 114381630
1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone
CID 114381617
5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline
CID 107285483
4-bromo-1-methyl-2-[(4-nitrophenyl)methoxy]benzene
CID 107283936
4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
CID 114381869
4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479466

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile (CID 107663187) is 3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile?
The InChIKey is JFFFOZYSOHWBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c1-10-2-3-11(8-17)6-15(10)21-9-12-4-5-13(16)7-14(12)18(19)20/h2-7H,9H2,1H3.
What are the key properties of 3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile?
3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile has a molecular weight of 347.17 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile is sourced from PubChem (CID 107663187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).