1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene

C14H10Cl3NO2 — CID 63519709

IUPAC1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene
SMILESO=[N+]([O-])c1ccccc1CC(Cl)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H10Cl3NO2/c15-10-5-6-12(16)11(8-10)13(17)7-9-3-1-2-4-14(9)18(19)20/h1-6,8,13H,7H2
InChIKeyPZAWTRGEBOPMOY-UHFFFAOYSA-N
MW330.60 g/mol
LogP5.42
Rot. Bonds4

About 1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene

1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene (PubChem CID 63519709) has the molecular formula C14H10Cl3NO2 and a molecular weight of 330.60 g/mol. Its IUPAC name is 1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene.

Molecular Properties

Compound Name1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene
PubChem CID63519709
Molecular FormulaC14H10Cl3NO2
Molecular Weight330.60 g/mol
Exact Mass328.98
IUPAC Name1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene
SMILESO=[N+]([O-])c1ccccc1CC(Cl)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H10Cl3NO2/c15-10-5-6-12(16)11(8-10)13(17)7-9-3-1-2-4-14(9)18(19)20/h1-6,8,13H,7H2
InChIKeyPZAWTRGEBOPMOY-UHFFFAOYSA-N
XLogP5.42
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.60
LogP ≤ 55.42
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-(2,5-dichlorophenyl)-2-(2-nitrophenyl)ethanamine
CID 61079957
2-chloro-1-[1-chloro-2-(2-nitrophenyl)ethyl]-4-methylbenzene
CID 106863723
1-[2-(2-bromophenyl)-2-chloroethyl]-2-nitrobenzene
CID 63519874
1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene
CID 63017760
1-(5-chloro-2-methylphenyl)-2-(2-nitrophenyl)ethanol
CID 82890343
1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene
CID 63542749
1-(3,5-dichlorophenyl)-2-(2-nitrophenyl)ethanol
CID 63017856
1-(2-chlorophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 12909659
1-(4-chloro-2-methoxyphenyl)-2-(2-nitrophenyl)ethanol
CID 63017859
1-(2,4-dichlorophenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 43081434
2-bromo-5-[1-chloro-2-(2-nitrophenyl)ethyl]furan
CID 63017384
1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
CID 12958684

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene?
The IUPAC name of 1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene (CID 63519709) is 1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene.
What is the SMILES notation for 1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene?
The canonical SMILES for 1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene is O=[N+]([O-])c1ccccc1CC(Cl)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene?
The InChIKey is PZAWTRGEBOPMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO2/c15-10-5-6-12(16)11(8-10)13(17)7-9-3-1-2-4-14(9)18(19)20/h1-6,8,13H,7H2.
What are the key properties of 1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene?
1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene has a molecular weight of 330.60 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene is sourced from PubChem (CID 63519709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).