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

C15H14BrNO3 — CID 64764185

IUPAC2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene
SMILESCCc1cccc(OCc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C15H14BrNO3/c1-2-11-4-3-5-14(8-11)20-10-12-6-7-13(17(18)19)9-15(12)16/h3-9H,2,10H2,1H3
InChIKeyNUZFEKPHPJMHOT-UHFFFAOYSA-N
MW336.19 g/mol
LogP4.50
Rot. Bonds5

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

2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene (PubChem CID 64764185) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene
PubChem CID64764185
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene
SMILESCCc1cccc(OCc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C15H14BrNO3/c1-2-11-4-3-5-14(8-11)20-10-12-6-7-13(17(18)19)9-15(12)16/h3-9H,2,10H2,1H3
InChIKeyNUZFEKPHPJMHOT-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-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
3-[(2-bromo-4-nitrophenyl)methoxy]pyridine
CID 112558785
2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene
CID 63531123
1-[(2-bromo-4-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 103432348
3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol
CID 107680337
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene
CID 23657937
4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole
CID 116804773
1-(bromomethyl)-2-[(2-bromo-4-nitrophenyl)methoxy]-3-methylbenzene
CID 115956850
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene
CID 64764344
6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 32709027

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene?
The IUPAC name of 2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene (CID 64764185) is 2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene.
What is the SMILES notation for 2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene?
The canonical SMILES for 2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene is CCc1cccc(OCc2ccc([N+](=O)[O-])cc2Br)c1.
What is the InChIKey of 2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene?
The InChIKey is NUZFEKPHPJMHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-2-11-4-3-5-14(8-11)20-10-12-6-7-13(17(18)19)9-15(12)16/h3-9H,2,10H2,1H3.
What are the key properties of 2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene?
2-bromo-1-[(3-ethylphenoxy)methyl]-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 2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene is sourced from PubChem (CID 64764185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).