2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene

C14H12BrNO4 — CID 23657937

IUPAC2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene
SMILESCOc1cccc(COc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C14H12BrNO4/c1-19-12-4-2-3-10(7-12)9-20-14-6-5-11(16(17)18)8-13(14)15/h2-8H,9H2,1H3
InChIKeyOQPALWBUDOPUDP-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.94
Rot. Bonds5

About 2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene

2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene (PubChem CID 23657937) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene
PubChem CID23657937
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene
SMILESCOc1cccc(COc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C14H12BrNO4/c1-19-12-4-2-3-10(7-12)9-20-14-6-5-11(16(17)18)8-13(14)15/h2-8H,9H2,1H3
InChIKeyOQPALWBUDOPUDP-UHFFFAOYSA-N
XLogP3.94
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.94
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

[4-[(3-methoxyphenyl)methoxy]-3-nitrophenyl]methanol
CID 28963761
[5-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methanol
CID 43267995
[3-bromo-4-[(3-methoxyphenyl)methoxy]phenyl]methanamine
CID 63046855
1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene
CID 61269650
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene
CID 64764185
2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline
CID 62195249
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
[3-[(3-methoxyphenyl)methoxy]-4-nitrophenyl]methanamine
CID 62116037
2-[4-[(3-methoxyphenyl)methoxy]phenoxy]-5-nitropyridine
CID 67576981

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene?
The IUPAC name of 2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene (CID 23657937) is 2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene.
What is the SMILES notation for 2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene?
The canonical SMILES for 2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene is COc1cccc(COc2ccc([N+](=O)[O-])cc2Br)c1.
What is the InChIKey of 2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene?
The InChIKey is OQPALWBUDOPUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-19-12-4-2-3-10(7-12)9-20-14-6-5-11(16(17)18)8-13(14)15/h2-8H,9H2,1H3.
What are the key properties of 2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene?
2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene has a molecular weight of 338.16 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene is sourced from PubChem (CID 23657937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).