4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene

C15H14BrNO4 — CID 60704411

IUPAC4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene
SMILESCOc1ccc(Br)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H14BrNO4/c1-10-7-13(4-5-14(10)17(18)19)21-9-11-8-12(16)3-6-15(11)20-2/h3-8H,9H2,1-2H3
InChIKeyFSUWQCFDTSXAIC-UHFFFAOYSA-N
MW352.18 g/mol
LogP4.25
Rot. Bonds5

About 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene

4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene (PubChem CID 60704411) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene.

Molecular Properties

Compound Name4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene
PubChem CID60704411
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene
SMILESCOc1ccc(Br)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H14BrNO4/c1-10-7-13(4-5-14(10)17(18)19)21-9-11-8-12(16)3-6-15(11)20-2/h3-8H,9H2,1-2H3
InChIKeyFSUWQCFDTSXAIC-UHFFFAOYSA-N
XLogP4.25
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 54.25
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-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde
CID 590887
2-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593046
1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene
CID 81496190
5-[(5-bromo-2-methoxyphenyl)methoxy]-2-chloro-1,3-dimethylbenzene
CID 63458388
1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine
CID 170863483
(E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570878
4-[(5-bromo-2-methoxyphenyl)methoxy]phenol
CID 54971308
N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 6874430
1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 5499334
(E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19571307
ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169400019
2-bromo-4-[(5-bromo-2-methoxyphenyl)methoxy]-1-fluorobenzene
CID 83233054

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene?
The IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene (CID 60704411) is 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene.
What is the SMILES notation for 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene?
The canonical SMILES for 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene is COc1ccc(Br)cc1COc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene?
The InChIKey is FSUWQCFDTSXAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-10-7-13(4-5-14(10)17(18)19)21-9-11-8-12(16)3-6-15(11)20-2/h3-8H,9H2,1-2H3.
What are the key properties of 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene?
4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene has a molecular weight of 352.18 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene is sourced from PubChem (CID 60704411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).