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

C15H13Br2NO2 — CID 81488609

IUPAC2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene
SMILESCc1ccc(C(Br)Cc2ccccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C15H13Br2NO2/c1-10-6-7-11(8-13(10)16)14(17)9-12-4-2-3-5-15(12)18(19)20/h2-8,14H,9H2,1H3
InChIKeyBFVNULUEJJSWFP-UHFFFAOYSA-N
MW399.08 g/mol
LogP5.34
Rot. Bonds4

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

2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene (PubChem CID 81488609) has the molecular formula C15H13Br2NO2 and a molecular weight of 399.08 g/mol. Its IUPAC name is 2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene.

Molecular Properties

Compound Name2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene
PubChem CID81488609
Molecular FormulaC15H13Br2NO2
Molecular Weight399.08 g/mol
Exact Mass396.93
IUPAC Name2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene
SMILESCc1ccc(C(Br)Cc2ccccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C15H13Br2NO2/c1-10-6-7-11(8-13(10)16)14(17)9-12-4-2-3-5-15(12)18(19)20/h2-8,14H,9H2,1H3
InChIKeyBFVNULUEJJSWFP-UHFFFAOYSA-N
XLogP5.34
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.08
LogP ≤ 55.34
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'}

Analyze 2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene
CID 63543788
4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene
CID 63018155
1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene
CID 63542749
3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene
CID 79807630
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
2-[1-bromo-2-(2-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
CID 63542399
1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene
CID 107099933
2-[2-bromo-2-(3-bromo-4-methylphenyl)ethyl]pyridine
CID 81488563
1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol
CID 107983827
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1-[2-(2-bromophenyl)-2-chloroethyl]-2-nitrobenzene
CID 63519874
1-(5-chloro-2-methylphenyl)-2-(2-nitrophenyl)ethanol
CID 82890343

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene?
The IUPAC name of 2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene (CID 81488609) is 2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene.
What is the SMILES notation for 2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene?
The canonical SMILES for 2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene is Cc1ccc(C(Br)Cc2ccccc2[N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene?
The InChIKey is BFVNULUEJJSWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO2/c1-10-6-7-11(8-13(10)16)14(17)9-12-4-2-3-5-15(12)18(19)20/h2-8,14H,9H2,1H3.
What are the key properties of 2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene?
2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene has a molecular weight of 399.08 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene is sourced from PubChem (CID 81488609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).