1-[bromo(dimethoxy)methyl]-2-nitrobenzene

C9H10BrNO4 — CID 54203856

IUPAC1-[bromo(dimethoxy)methyl]-2-nitrobenzene
SMILESCOC(Br)(OC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrNO4/c1-14-9(10,15-2)7-5-3-4-6-8(7)11(12)13/h3-6H,1-2H3
InChIKeyPRDDCTLROBFPFR-UHFFFAOYSA-N
MW276.09 g/mol
LogP2.39
Rot. Bonds4

About 1-[bromo(dimethoxy)methyl]-2-nitrobenzene

1-[bromo(dimethoxy)methyl]-2-nitrobenzene (PubChem CID 54203856) has the molecular formula C9H10BrNO4 and a molecular weight of 276.09 g/mol. Its IUPAC name is 1-[bromo(dimethoxy)methyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[bromo(dimethoxy)methyl]-2-nitrobenzene
PubChem CID54203856
Molecular FormulaC9H10BrNO4
Molecular Weight276.09 g/mol
Exact Mass274.98
IUPAC Name1-[bromo(dimethoxy)methyl]-2-nitrobenzene
SMILESCOC(Br)(OC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrNO4/c1-14-9(10,15-2)7-5-3-4-6-8(7)11(12)13/h3-6H,1-2H3
InChIKeyPRDDCTLROBFPFR-UHFFFAOYSA-N
XLogP2.39
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
[dimethoxy-(2-nitrophenyl)methyl] carbonochloridate
CID 87919292
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
1-bromo-2-nitrobenzene;ethane
CID 91072043
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
1-bromo-2-nitrobenzene
CID 158366116
[1-chloro-1-(2-nitrophenyl)ethyl] formate
CID 54069699
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
CID 80605364
(2S)-2-amino-2-(2-nitrophenyl)propanenitrile
CID 130719593
1-[dinitro(phenyl)methyl]-2-nitrobenzene
CID 88645893

Frequently Asked Questions

What is the IUPAC name of 1-[bromo(dimethoxy)methyl]-2-nitrobenzene?
The IUPAC name of 1-[bromo(dimethoxy)methyl]-2-nitrobenzene (CID 54203856) is 1-[bromo(dimethoxy)methyl]-2-nitrobenzene.
What is the SMILES notation for 1-[bromo(dimethoxy)methyl]-2-nitrobenzene?
The canonical SMILES for 1-[bromo(dimethoxy)methyl]-2-nitrobenzene is COC(Br)(OC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[bromo(dimethoxy)methyl]-2-nitrobenzene?
The InChIKey is PRDDCTLROBFPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4/c1-14-9(10,15-2)7-5-3-4-6-8(7)11(12)13/h3-6H,1-2H3.
What are the key properties of 1-[bromo(dimethoxy)methyl]-2-nitrobenzene?
1-[bromo(dimethoxy)methyl]-2-nitrobenzene has a molecular weight of 276.09 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(dimethoxy)methyl]-2-nitrobenzene is sourced from PubChem (CID 54203856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).