1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene

C15H14BrNO3 — CID 63017817

IUPAC1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
SMILESCOc1ccc(C(Br)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14BrNO3/c1-20-14-8-4-12(5-9-14)15(16)10-11-2-6-13(7-3-11)17(18)19/h2-9,15H,10H2,1H3
InChIKeyAHYYEHIQQNTCDA-UHFFFAOYSA-N
MW336.19 g/mol
LogP4.28
Rot. Bonds5

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

1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene (PubChem CID 63017817) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
PubChem CID63017817
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
SMILESCOc1ccc(C(Br)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14BrNO3/c1-20-14-8-4-12(5-9-14)15(16)10-11-2-6-13(7-3-11)17(18)19/h2-9,15H,10H2,1H3
InChIKeyAHYYEHIQQNTCDA-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene
CID 63543637
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721505
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437164
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene
CID 63017820
2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene
CID 63543120
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 894490
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
N-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)propanamide
CID 2944222

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene?
The IUPAC name of 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene (CID 63017817) is 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene.
What is the SMILES notation for 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene?
The canonical SMILES for 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene is COc1ccc(C(Br)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene?
The InChIKey is AHYYEHIQQNTCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-20-14-8-4-12(5-9-14)15(16)10-11-2-6-13(7-3-11)17(18)19/h2-9,15H,10H2,1H3.
What are the key properties of 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene?
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene has a molecular weight of 336.19 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene is sourced from PubChem (CID 63017817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).