2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene

C16H16BrNO3 — CID 63543120

IUPAC2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1C(Br)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16BrNO3/c1-11-3-8-16(21-2)14(9-11)15(17)10-12-4-6-13(7-5-12)18(19)20/h3-9,15H,10H2,1-2H3
InChIKeyWPIQHJOYOQMRJV-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.59
Rot. Bonds5

About 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene

2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene (PubChem CID 63543120) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene
PubChem CID63543120
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1C(Br)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16BrNO3/c1-11-3-8-16(21-2)14(9-11)15(17)10-12-4-6-13(7-5-12)18(19)20/h3-9,15H,10H2,1-2H3
InChIKeyWPIQHJOYOQMRJV-UHFFFAOYSA-N
XLogP4.59
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.59
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

2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
CID 63543288
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene
CID 107958028
2-(2-methoxy-5-propan-2-ylphenyl)-3-(4-nitrophenyl)propan-1-amine
CID 82140023
1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene
CID 105057370
2-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-methoxy-4-methylbenzene
CID 63443300
4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene
CID 63544495
2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid
CID 18913798
1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461161
4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene
CID 63017008
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene
CID 63017820

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene?
The IUPAC name of 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene (CID 63543120) is 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene is COc1ccc(C)cc1C(Br)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene?
The InChIKey is WPIQHJOYOQMRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-11-3-8-16(21-2)14(9-11)15(17)10-12-4-6-13(7-5-12)18(19)20/h3-9,15H,10H2,1-2H3.
What are the key properties of 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene?
2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene has a molecular weight of 350.21 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene is sourced from PubChem (CID 63543120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).