1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene

C15H14BrNO4 — CID 115558049

IUPAC1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene
SMILESCCOc1cccc(OCc2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H14BrNO4/c1-2-20-12-4-3-5-13(9-12)21-10-11-6-7-14(16)15(8-11)17(18)19/h3-9H,2,10H2,1H3
InChIKeyZDVWSZXVBWUJMM-UHFFFAOYSA-N
MW352.18 g/mol
LogP4.34
Rot. Bonds6

About 1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene

1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene (PubChem CID 115558049) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene
PubChem CID115558049
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene
SMILESCCOc1cccc(OCc2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H14BrNO4/c1-2-20-12-4-3-5-13(9-12)21-10-11-6-7-14(16)15(8-11)17(18)19/h3-9H,2,10H2,1H3
InChIKeyZDVWSZXVBWUJMM-UHFFFAOYSA-N
XLogP4.34
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 54.34
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-ethoxyphenoxy)methyl]-2-nitroaniline
CID 62335610
1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene
CID 115558023
1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene
CID 115557949
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 115557951
1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557958
1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene
CID 43350457
2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene
CID 115558024
4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline
CID 63486020
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline
CID 43758210
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-bromo-4-(heptoxymethyl)-2-nitrobenzene
CID 113335357

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene?
The IUPAC name of 1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene (CID 115558049) is 1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene.
What is the SMILES notation for 1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene?
The canonical SMILES for 1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene is CCOc1cccc(OCc2ccc(Br)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene?
The InChIKey is ZDVWSZXVBWUJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-2-20-12-4-3-5-13(9-12)21-10-11-6-7-14(16)15(8-11)17(18)19/h3-9H,2,10H2,1H3.
What are the key properties of 1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene?
1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene has a molecular weight of 352.18 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene is sourced from PubChem (CID 115558049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).