1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene

C14H11Br2NO4 — CID 81496190

IUPAC1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene
SMILESCOc1ccc(Br)cc1COc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H11Br2NO4/c1-20-13-6-5-10(15)7-9(13)8-21-14-11(16)3-2-4-12(14)17(18)19/h2-7H,8H2,1H3
InChIKeyKOBBEMMZSYIUID-UHFFFAOYSA-N
MW417.05 g/mol
LogP4.71
Rot. Bonds5

About 1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene

1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene (PubChem CID 81496190) has the molecular formula C14H11Br2NO4 and a molecular weight of 417.05 g/mol. Its IUPAC name is 1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene
PubChem CID81496190
Molecular FormulaC14H11Br2NO4
Molecular Weight417.05 g/mol
Exact Mass414.91
IUPAC Name1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene
SMILESCOc1ccc(Br)cc1COc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H11Br2NO4/c1-20-13-6-5-10(15)7-9(13)8-21-14-11(16)3-2-4-12(14)17(18)19/h2-7H,8H2,1H3
InChIKeyKOBBEMMZSYIUID-UHFFFAOYSA-N
XLogP4.71
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.05
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]-3-nitrobenzene
CID 81496186
1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene
CID 60704411
2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene
CID 115956804
2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8808860
3-bromo-5-[(2-bromo-6-nitrophenoxy)methyl]pyridine
CID 115741675
2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline
CID 83136857
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19550932
2-[(2-methoxy-5-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 83044556
4-bromo-1-methoxy-2-[(3-methoxyphenoxy)methyl]benzene
CID 60666586
1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene
CID 63535205
[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine
CID 60877744

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene?
The IUPAC name of 1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene (CID 81496190) is 1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene?
The canonical SMILES for 1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene is COc1ccc(Br)cc1COc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene?
The InChIKey is KOBBEMMZSYIUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO4/c1-20-13-6-5-10(15)7-9(13)8-21-14-11(16)3-2-4-12(14)17(18)19/h2-7H,8H2,1H3.
What are the key properties of 1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene?
1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene has a molecular weight of 417.05 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene is sourced from PubChem (CID 81496190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).