1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene

C15H14BrNO2 — CID 63543788

IUPAC1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene
SMILESCc1cccc(C(Br)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14BrNO2/c1-11-5-4-7-12(9-11)14(16)10-13-6-2-3-8-15(13)17(18)19/h2-9,14H,10H2,1H3
InChIKeyMDVCHBHQNJUMPY-UHFFFAOYSA-N
MW320.19 g/mol
LogP4.58
Rot. Bonds4

About 1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene

1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene (PubChem CID 63543788) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene
PubChem CID63543788
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene
SMILESCc1cccc(C(Br)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14BrNO2/c1-11-5-4-7-12(9-11)14(16)10-13-6-2-3-8-15(13)17(18)19/h2-9,14H,10H2,1H3
InChIKeyMDVCHBHQNJUMPY-UHFFFAOYSA-N
XLogP4.58
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-chlorophenyl)ethyl]-2-nitrobenzene
CID 63542749
2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene
CID 81488609
4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene
CID 63018155
2-[1-bromo-2-(2-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
CID 63542399
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene
CID 107099933
2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 63531076
3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene
CID 79807630
1-(3-chloro-5-methylphenyl)-2-(2-nitrophenyl)ethanamine
CID 81323338
2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
CID 112786293
1-(2-methoxy-5-methylphenyl)-2-(2-nitrophenyl)ethanamine
CID 62504909
2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene
CID 106863723

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene?
The IUPAC name of 1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene (CID 63543788) is 1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene.
What is the SMILES notation for 1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene?
The canonical SMILES for 1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene is Cc1cccc(C(Br)Cc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene?
The InChIKey is MDVCHBHQNJUMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-11-5-4-7-12(9-11)14(16)10-13-6-2-3-8-15(13)17(18)19/h2-9,14H,10H2,1H3.
What are the key properties of 1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene?
1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene has a molecular weight of 320.19 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene is sourced from PubChem (CID 63543788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).