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

C15H13Cl2NO2 — CID 106863723

IUPAC2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene
SMILESCc1ccc(C(Cl)Cc2ccccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H13Cl2NO2/c1-10-6-7-12(13(16)8-10)14(17)9-11-4-2-3-5-15(11)18(19)20/h2-8,14H,9H2,1H3
InChIKeySWVANWUFFPFBPA-UHFFFAOYSA-N
MW310.18 g/mol
LogP5.08
Rot. Bonds4

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

2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene (PubChem CID 106863723) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is 2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene.

Molecular Properties

Compound Name2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene
PubChem CID106863723
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene
SMILESCc1ccc(C(Cl)Cc2ccccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H13Cl2NO2/c1-10-6-7-12(13(16)8-10)14(17)9-11-4-2-3-5-15(11)18(19)20/h2-8,14H,9H2,1H3
InChIKeySWVANWUFFPFBPA-UHFFFAOYSA-N
XLogP5.08
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.18
LogP ≤ 55.08
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

1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene
CID 63519709
1-[2-(2-bromophenyl)-2-chloroethyl]-2-nitrobenzene
CID 63519874
1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene
CID 107099933
1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene
CID 63017760
2-[1-bromo-2-(2-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
CID 63542399
1-(3-chloro-5-methylphenyl)-2-(2-nitrophenyl)ethanamine
CID 81323338
1-(2-chloro-3-methoxypropyl)-2-nitrobenzene
CID 63205567
1-(2-methoxy-5-methylphenyl)-2-(2-nitrophenyl)ethanamine
CID 62504909
1-(2-chlorophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 12909659
1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene
CID 63543788
1-(5-chloro-2-methylphenyl)-2-(2-nitrophenyl)ethanol
CID 82890343
1-(3,5-dichlorophenyl)-2-(2-nitrophenyl)ethanol
CID 63017856

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene?
The IUPAC name of 2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene (CID 106863723) is 2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene.
What is the SMILES notation for 2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene?
The canonical SMILES for 2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene is Cc1ccc(C(Cl)Cc2ccccc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene?
The InChIKey is SWVANWUFFPFBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c1-10-6-7-12(13(16)8-10)14(17)9-11-4-2-3-5-15(11)18(19)20/h2-8,14H,9H2,1H3.
What are the key properties of 2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene?
2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene has a molecular weight of 310.18 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene is sourced from PubChem (CID 106863723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).