4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene

C16H17Br2NO6 — CID 160559633

IUPAC4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene
SMILESCOc1cc(Br)c([N+](=O)[O-])cc1OC.COc1ccc(Br)cc1OC
InChIInChI=1S/C8H8BrNO4.C8H9BrO2/c1-13-7-3-5(9)6(10(11)12)4-8(7)14-2;1-10-7-4-3-6(9)5-8(7)11-2/h3-4H,1-2H3;3-5H,1-2H3
InChIKeyQZDBZNMCYSPYCZ-UHFFFAOYSA-N
MW479.12 g/mol
LogP4.84
Rot. Bonds5

About 4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene

4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene (PubChem CID 160559633) has the molecular formula C16H17Br2NO6 and a molecular weight of 479.12 g/mol. Its IUPAC name is 4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene
PubChem CID160559633
Molecular FormulaC16H17Br2NO6
Molecular Weight479.12 g/mol
Exact Mass476.94
IUPAC Name4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene
SMILESCOc1cc(Br)c([N+](=O)[O-])cc1OC.COc1ccc(Br)cc1OC
InChIInChI=1S/C8H8BrNO4.C8H9BrO2/c1-13-7-3-5(9)6(10(11)12)4-8(7)14-2;1-10-7-4-3-6(9)5-8(7)11-2/h3-4H,1-2H3;3-5H,1-2H3
InChIKeyQZDBZNMCYSPYCZ-UHFFFAOYSA-N
XLogP4.84
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.12
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539
5-bromo-2-methoxy-4-nitrobenzonitrile
CID 14977388
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline
CID 82860136
1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene
CID 83005296
4-bromo-N-(2-methoxyphenyl)-2-nitroaniline
CID 63462508
2-(2,4-dibromophenoxy)-4-methoxy-1-nitrobenzene
CID 18406541
N-(5-bromo-2-methoxy-4-nitrophenyl)acetamide
CID 71409389
2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone
CID 171007933
1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene
CID 81496190
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene?
The IUPAC name of 4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene (CID 160559633) is 4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene?
The canonical SMILES for 4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene is COc1cc(Br)c([N+](=O)[O-])cc1OC.COc1ccc(Br)cc1OC.
What is the InChIKey of 4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene?
The InChIKey is QZDBZNMCYSPYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO4.C8H9BrO2/c1-13-7-3-5(9)6(10(11)12)4-8(7)14-2;1-10-7-4-3-6(9)5-8(7)11-2/h3-4H,1-2H3;3-5H,1-2H3.
What are the key properties of 4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene?
4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene has a molecular weight of 479.12 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene is sourced from PubChem (CID 160559633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).