1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene

C14H12BrNO5 — CID 83005296

IUPAC1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene
SMILESCOc1cc(Oc2cccc(Br)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H12BrNO5/c1-19-13-7-11(16(17)18)12(8-14(13)20-2)21-10-5-3-4-9(15)6-10/h3-8H,1-2H3
InChIKeyWJDOVIIQRVSUOR-UHFFFAOYSA-N
MW354.16 g/mol
LogP4.17
Rot. Bonds5

About 1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene

1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene (PubChem CID 83005296) has the molecular formula C14H12BrNO5 and a molecular weight of 354.16 g/mol. Its IUPAC name is 1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene
PubChem CID83005296
Molecular FormulaC14H12BrNO5
Molecular Weight354.16 g/mol
Exact Mass352.99
IUPAC Name1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene
SMILESCOc1cc(Oc2cccc(Br)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H12BrNO5/c1-19-13-7-11(16(17)18)12(8-14(13)20-2)21-10-5-3-4-9(15)6-10/h3-8H,1-2H3
InChIKeyWJDOVIIQRVSUOR-UHFFFAOYSA-N
XLogP4.17
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene
CID 160559633
5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one
CID 133486449
1,2-dimethyl-4-nitro-5-phenoxybenzene
CID 12887119
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
1,2-dimethoxy-4-(2-nitrophenoxy)benzene
CID 11369382
3-bromo-5-(4-methoxy-3-nitrophenoxy)pyridine
CID 103201647
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
3-(4-methoxy-2-nitrophenoxy)aniline
CID 54908684
3-(3-bromophenoxy)-2-nitrobenzonitrile
CID 113444903
2-(3-bromophenoxy)-5-fluoro-4-methoxyaniline
CID 63599508
1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone
CID 91416807
2-(3-bromophenoxy)-3-nitrobenzoic acid
CID 115930695

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene?
The IUPAC name of 1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene (CID 83005296) is 1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene.
What is the SMILES notation for 1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene?
The canonical SMILES for 1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene is COc1cc(Oc2cccc(Br)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene?
The InChIKey is WJDOVIIQRVSUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO5/c1-19-13-7-11(16(17)18)12(8-14(13)20-2)21-10-5-3-4-9(15)6-10/h3-8H,1-2H3.
What are the key properties of 1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene?
1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene has a molecular weight of 354.16 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene is sourced from PubChem (CID 83005296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).