1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene

C14H8Cl4N2O4 — CID 3656319

IUPAC1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(C(c2ccc(Cl)c([N+](=O)[O-])c2)C(Cl)Cl)c1
InChIInChI=1S/C14H8Cl4N2O4/c15-10-4-2-8(19(21)22)6-9(10)13(14(17)18)7-1-3-11(16)12(5-7)20(23)24/h1-6,13-14H
InChIKeyPJHYQDMWWPESTB-UHFFFAOYSA-N
MW410.04 g/mol
LogP5.75
Rot. Bonds5

About 1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene

1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene (PubChem CID 3656319) has the molecular formula C14H8Cl4N2O4 and a molecular weight of 410.04 g/mol. Its IUPAC name is 1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene
PubChem CID3656319
Molecular FormulaC14H8Cl4N2O4
Molecular Weight410.04 g/mol
Exact Mass407.92
IUPAC Name1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(C(c2ccc(Cl)c([N+](=O)[O-])c2)C(Cl)Cl)c1
InChIInChI=1S/C14H8Cl4N2O4/c15-10-4-2-8(19(21)22)6-9(10)13(14(17)18)7-1-3-11(16)12(5-7)20(23)24/h1-6,13-14H
InChIKeyPJHYQDMWWPESTB-UHFFFAOYSA-N
XLogP5.75
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.04
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene 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-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
2-(4-chloro-3-nitrophenyl)propanenitrile
CID 15558037
1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
CID 99844691
(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131292262
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404
(1S)-1-(2-chloro-5-nitrophenyl)prop-2-en-1-amine
CID 131084690
(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol
CID 124549223
(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethanamine;hydrochloride
CID 171225891
(1R)-1-(4-chloro-3-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 171225892
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
CID 131600174
(1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine
CID 171226335
(1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine
CID 171313698

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene?
The IUPAC name of 1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene (CID 3656319) is 1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene.
What is the SMILES notation for 1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene?
The canonical SMILES for 1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene is O=[N+]([O-])c1ccc(Cl)c(C(c2ccc(Cl)c([N+](=O)[O-])c2)C(Cl)Cl)c1.
What is the InChIKey of 1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene?
The InChIKey is PJHYQDMWWPESTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4N2O4/c15-10-4-2-8(19(21)22)6-9(10)13(14(17)18)7-1-3-11(16)12(5-7)20(23)24/h1-6,13-14H.
What are the key properties of 1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene?
1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene has a molecular weight of 410.04 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene is sourced from PubChem (CID 3656319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).