1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane

C10H14BrNO3 — CID 166130552

IUPAC1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane
SMILESCC.COc1c(Br)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8BrNO3.C2H6/c1-5-3-6(9)8(13-2)7(4-5)10(11)12;1-2/h3-4H,1-2H3;1-2H3
InChIKeyDPRGXLBMIWNIRY-UHFFFAOYSA-N
MW276.13 g/mol
LogP3.70
Rot. Bonds2

About 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane

1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane (PubChem CID 166130552) has the molecular formula C10H14BrNO3 and a molecular weight of 276.13 g/mol. Its IUPAC name is 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane.

Molecular Properties

Compound Name1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane
PubChem CID166130552
Molecular FormulaC10H14BrNO3
Molecular Weight276.13 g/mol
Exact Mass275.02
IUPAC Name1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane
SMILESCC.COc1c(Br)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8BrNO3.C2H6/c1-5-3-6(9)8(13-2)7(4-5)10(11)12;1-2/h3-4H,1-2H3;1-2H3
InChIKeyDPRGXLBMIWNIRY-UHFFFAOYSA-N
XLogP3.70
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 53.70
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

3-bromo-4-methoxy-5-nitrobenzoic acid;ethane
CID 166130561
potassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene
CID 75538913
1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
CID 99770301
1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene
CID 21420850
1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene
CID 119001679
2-fluoro-1-methoxy-5-methyl-3-nitrobenzene
CID 131213041
4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene
CID 86169618
1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene
CID 171007882
2,4-dimethoxy-3-methyl-5-nitroaniline
CID 974774
5-bromo-2-(2,4-dimethyl-6-nitrophenoxy)-4-methylpyridine
CID 114870736
5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene
CID 171007600
2-methoxy-1,3,4-trimethyl-5-nitrobenzene
CID 22408512

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane?
The IUPAC name of 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane (CID 166130552) is 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane.
What is the SMILES notation for 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane?
The canonical SMILES for 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane is CC.COc1c(Br)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane?
The InChIKey is DPRGXLBMIWNIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3.C2H6/c1-5-3-6(9)8(13-2)7(4-5)10(11)12;1-2/h3-4H,1-2H3;1-2H3.
What are the key properties of 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane?
1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane has a molecular weight of 276.13 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane is sourced from PubChem (CID 166130552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).