1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene

C15H14BrNO3 — CID 103013501

IUPAC1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
SMILESCCc1ccc(COc2cc([N+](=O)[O-])ccc2Br)cc1
InChIInChI=1S/C15H14BrNO3/c1-2-11-3-5-12(6-4-11)10-20-15-9-13(17(18)19)7-8-14(15)16/h3-9H,2,10H2,1H3
InChIKeyIXIXJYICVGVWRF-UHFFFAOYSA-N
MW336.19 g/mol
LogP4.50
Rot. Bonds5

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

1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene (PubChem CID 103013501) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
PubChem CID103013501
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
SMILESCCc1ccc(COc2cc([N+](=O)[O-])ccc2Br)cc1
InChIInChI=1S/C15H14BrNO3/c1-2-11-3-5-12(6-4-11)10-20-15-9-13(17(18)19)7-8-14(15)16/h3-9H,2,10H2,1H3
InChIKeyIXIXJYICVGVWRF-UHFFFAOYSA-N
XLogP4.50
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235957
1-bromo-2-[(4-nitrophenyl)methoxy]benzene
CID 24703938
5-[(2-bromo-5-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 103009522
3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid
CID 103009549
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylethanamine
CID 18980113
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
4-bromo-1-methyl-2-[(4-nitrophenyl)methoxy]benzene
CID 107283936
1-bromo-2-[(2-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235955
3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole
CID 102975282

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene?
The IUPAC name of 1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene (CID 103013501) is 1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene.
What is the SMILES notation for 1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene?
The canonical SMILES for 1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene is CCc1ccc(COc2cc([N+](=O)[O-])ccc2Br)cc1.
What is the InChIKey of 1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene?
The InChIKey is IXIXJYICVGVWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-2-11-3-5-12(6-4-11)10-20-15-9-13(17(18)19)7-8-14(15)16/h3-9H,2,10H2,1H3.
What are the key properties of 1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene?
1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene has a molecular weight of 336.19 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene is sourced from PubChem (CID 103013501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).