1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene

C15H13BrClNO2 — CID 107099933

IUPAC1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene
SMILESCc1c(Cl)cccc1C(Br)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrClNO2/c1-10-12(6-4-7-14(10)17)13(16)9-11-5-2-3-8-15(11)18(19)20/h2-8,13H,9H2,1H3
InChIKeySVYSYHVIHIVZIB-UHFFFAOYSA-N
MW354.63 g/mol
LogP5.24
Rot. Bonds4

About 1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene

1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene (PubChem CID 107099933) has the molecular formula C15H13BrClNO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is 1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene
PubChem CID107099933
Molecular FormulaC15H13BrClNO2
Molecular Weight354.63 g/mol
Exact Mass352.98
IUPAC Name1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene
SMILESCc1c(Cl)cccc1C(Br)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrClNO2/c1-10-12(6-4-7-14(10)17)13(16)9-11-5-2-3-8-15(11)18(19)20/h2-8,13H,9H2,1H3
InChIKeySVYSYHVIHIVZIB-UHFFFAOYSA-N
XLogP5.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.63
LogP ≤ 55.24
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

3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene
CID 79807630
1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene
CID 63543788
1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene
CID 63542749
1-(2-chlorophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 12909659
2-[1-bromo-2-(2-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
CID 63542399
1-(2,3-dichlorophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 61080227
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-chloro-2-methyl-3-nitrobenzene
CID 6740
2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene
CID 106863723
2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene
CID 81488609
1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol
CID 107983827
1-[2-(2-bromophenyl)-2-chloroethyl]-2-nitrobenzene
CID 63519874

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene (CID 107099933) is 1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene is Cc1c(Cl)cccc1C(Br)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene?
The InChIKey is SVYSYHVIHIVZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2/c1-10-12(6-4-7-14(10)17)13(16)9-11-5-2-3-8-15(11)18(19)20/h2-8,13H,9H2,1H3.
What are the key properties of 1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene?
1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene has a molecular weight of 354.63 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene is sourced from PubChem (CID 107099933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).