1-(bromomethoxy)-2-methyl-3-nitrobenzene

C8H8BrNO3 — CID 67096067

IUPAC1-(bromomethoxy)-2-methyl-3-nitrobenzene
SMILESCc1c(OCBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C8H8BrNO3/c1-6-7(10(11)12)3-2-4-8(6)13-5-9/h2-4H,5H2,1H3
InChIKeyDPBAAXRYYWOVOP-UHFFFAOYSA-N
MW246.06 g/mol
LogP2.63
Rot. Bonds3

About 1-(bromomethoxy)-2-methyl-3-nitrobenzene

1-(bromomethoxy)-2-methyl-3-nitrobenzene (PubChem CID 67096067) has the molecular formula C8H8BrNO3 and a molecular weight of 246.06 g/mol. Its IUPAC name is 1-(bromomethoxy)-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-(bromomethoxy)-2-methyl-3-nitrobenzene
PubChem CID67096067
Molecular FormulaC8H8BrNO3
Molecular Weight246.06 g/mol
Exact Mass244.97
IUPAC Name1-(bromomethoxy)-2-methyl-3-nitrobenzene
SMILESCc1c(OCBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C8H8BrNO3/c1-6-7(10(11)12)3-2-4-8(6)13-5-9/h2-4H,5H2,1H3
InChIKeyDPBAAXRYYWOVOP-UHFFFAOYSA-N
XLogP2.63
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromopropoxy)-2-methyl-3-nitrobenzene
CID 43437961
(2R)-1-(2-methyl-3-nitrophenoxy)propan-2-ol
CID 106933007
(2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol
CID 13192797
N-methyl-2-(2-methyl-3-nitrophenoxy)ethanamine
CID 43437970
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
1-but-3-ynoxy-2-methyl-3-nitrobenzene
CID 63655623
1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol
CID 109415938
2-bromo-5-[(2-methyl-3-nitrophenoxy)methyl]thiophene
CID 47214173
2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid
CID 79622273
N-[2-(2-methyl-3-nitrophenoxy)ethyl]propan-2-amine
CID 43437967
3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 43381859
2-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 134621077

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethoxy)-2-methyl-3-nitrobenzene?
The IUPAC name of 1-(bromomethoxy)-2-methyl-3-nitrobenzene (CID 67096067) is 1-(bromomethoxy)-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-(bromomethoxy)-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-(bromomethoxy)-2-methyl-3-nitrobenzene is Cc1c(OCBr)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(bromomethoxy)-2-methyl-3-nitrobenzene?
The InChIKey is DPBAAXRYYWOVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3/c1-6-7(10(11)12)3-2-4-8(6)13-5-9/h2-4H,5H2,1H3.
What are the key properties of 1-(bromomethoxy)-2-methyl-3-nitrobenzene?
1-(bromomethoxy)-2-methyl-3-nitrobenzene has a molecular weight of 246.06 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethoxy)-2-methyl-3-nitrobenzene is sourced from PubChem (CID 67096067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).