3-bromo-1-methoxy-2-methyl-4-nitrobenzene

C8H8BrNO3 — CID 53416656

IUPAC3-bromo-1-methoxy-2-methyl-4-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C8H8BrNO3/c1-5-7(13-2)4-3-6(8(5)9)10(11)12/h3-4H,1-2H3
InChIKeyCVWICDXHHUNNJK-UHFFFAOYSA-N
MW246.06 g/mol
LogP2.67
Rot. Bonds2

About 3-bromo-1-methoxy-2-methyl-4-nitrobenzene

3-bromo-1-methoxy-2-methyl-4-nitrobenzene (PubChem CID 53416656) has the molecular formula C8H8BrNO3 and a molecular weight of 246.06 g/mol. Its IUPAC name is 3-bromo-1-methoxy-2-methyl-4-nitrobenzene.

Molecular Properties

Compound Name3-bromo-1-methoxy-2-methyl-4-nitrobenzene
PubChem CID53416656
Molecular FormulaC8H8BrNO3
Molecular Weight246.06 g/mol
Exact Mass244.97
IUPAC Name3-bromo-1-methoxy-2-methyl-4-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C8H8BrNO3/c1-5-7(13-2)4-3-6(8(5)9)10(11)12/h3-4H,1-2H3
InChIKeyCVWICDXHHUNNJK-UHFFFAOYSA-N
XLogP2.67
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 52.67
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'}

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Related Compounds

2-bromo-6-methoxy-3-nitrobenzenethiol
CID 171008206
6-methoxy-2-methyl-3-nitrophenol
CID 10058181
3-bromo-1-iodo-2-methyl-4-nitrobenzene
CID 70549188
2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde
CID 172609405
3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride
CID 131469700
3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene
CID 130936464
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
CID 21413446
2-hydroxy-3-methoxy-6-nitrobenzoic acid
CID 154429384
6-methoxy-1-methyl-2-nitro-5-(trifluoromethyl)naphthalene
CID 15614968
2-bromo-4-methoxy-3-methylphenol
CID 54571766
4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene
CID 160559633
2-chloro-6-methoxy-3-nitrobenzenethiol
CID 170559954

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methoxy-2-methyl-4-nitrobenzene?
The IUPAC name of 3-bromo-1-methoxy-2-methyl-4-nitrobenzene (CID 53416656) is 3-bromo-1-methoxy-2-methyl-4-nitrobenzene.
What is the SMILES notation for 3-bromo-1-methoxy-2-methyl-4-nitrobenzene?
The canonical SMILES for 3-bromo-1-methoxy-2-methyl-4-nitrobenzene is COc1ccc([N+](=O)[O-])c(Br)c1C.
What is the InChIKey of 3-bromo-1-methoxy-2-methyl-4-nitrobenzene?
The InChIKey is CVWICDXHHUNNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3/c1-5-7(13-2)4-3-6(8(5)9)10(11)12/h3-4H,1-2H3.
What are the key properties of 3-bromo-1-methoxy-2-methyl-4-nitrobenzene?
3-bromo-1-methoxy-2-methyl-4-nitrobenzene has a molecular weight of 246.06 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methoxy-2-methyl-4-nitrobenzene is sourced from PubChem (CID 53416656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).