1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol

C13H10Br2N2O6 — CID 159929831

IUPAC1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol
SMILESCOc1c(Br)cccc1[N+](=O)[O-].O=[N+]([O-])c1cccc(Br)c1O
InChIInChI=1S/C7H6BrNO3.C6H4BrNO3/c1-12-7-5(8)3-2-4-6(7)9(10)11;7-4-2-1-3-5(6(4)9)8(10)11/h2-4H,1H3;1-3,9H
InChIKeyNZMNFGCTKPYFEJ-UHFFFAOYSA-N
MW450.04 g/mol
LogP4.43
Rot. Bonds3

About 1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol

1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol (PubChem CID 159929831) has the molecular formula C13H10Br2N2O6 and a molecular weight of 450.04 g/mol. Its IUPAC name is 1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol.

Molecular Properties

Compound Name1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol
PubChem CID159929831
Molecular FormulaC13H10Br2N2O6
Molecular Weight450.04 g/mol
Exact Mass447.89
IUPAC Name1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol
SMILESCOc1c(Br)cccc1[N+](=O)[O-].O=[N+]([O-])c1cccc(Br)c1O
InChIInChI=1S/C7H6BrNO3.C6H4BrNO3/c1-12-7-5(8)3-2-4-6(7)9(10)11;7-4-2-1-3-5(6(4)9)8(10)11/h2-4H,1H3;1-3,9H
InChIKeyNZMNFGCTKPYFEJ-UHFFFAOYSA-N
XLogP4.43
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.04
LogP ≤ 54.43
H-Bond Donors ≤ 51
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

dipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate
CID 159754558
potassium 2-methoxy-3-nitrophenol
CID 67083613
(3-bromo-2-methoxyphenyl)-methoxy-oxoazanium
CID 178109905
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
1-(2-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204
(2-bromo-6-nitrophenyl) trifluoromethanesulfonate
CID 122200849
1-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]-3-nitrobenzene
CID 81496186
(2-methoxy-3-nitrophenyl) dihydrogen phosphate
CID 172766793
1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene
CID 177233626
5-(2-bromo-6-nitrophenoxy)pentan-1-ol
CID 81499592
1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene
CID 81496190

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol?
The IUPAC name of 1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol (CID 159929831) is 1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol.
What is the SMILES notation for 1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol?
The canonical SMILES for 1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol is COc1c(Br)cccc1[N+](=O)[O-].O=[N+]([O-])c1cccc(Br)c1O.
What is the InChIKey of 1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol?
The InChIKey is NZMNFGCTKPYFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO3.C6H4BrNO3/c1-12-7-5(8)3-2-4-6(7)9(10)11;7-4-2-1-3-5(6(4)9)8(10)11/h2-4H,1H3;1-3,9H.
What are the key properties of 1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol?
1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol has a molecular weight of 450.04 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol is sourced from PubChem (CID 159929831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).