2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene

C12H6Cl2N2O4 — CID 171785769

IUPAC2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(-c2cccc([N+](=O)[O-])c2Cl)c1
InChIInChI=1S/C12H6Cl2N2O4/c13-10-5-4-7(15(17)18)6-9(10)8-2-1-3-11(12(8)14)16(19)20/h1-6H
InChIKeyRIQHMTQYRDDXBK-UHFFFAOYSA-N
MW313.10 g/mol
LogP4.48
Rot. Bonds3

About 2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene

2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene (PubChem CID 171785769) has the molecular formula C12H6Cl2N2O4 and a molecular weight of 313.10 g/mol. Its IUPAC name is 2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene
PubChem CID171785769
Molecular FormulaC12H6Cl2N2O4
Molecular Weight313.10 g/mol
Exact Mass311.97
IUPAC Name2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(-c2cccc([N+](=O)[O-])c2Cl)c1
InChIInChI=1S/C12H6Cl2N2O4/c13-10-5-4-7(15(17)18)6-9(10)8-2-1-3-11(12(8)14)16(19)20/h1-6H
InChIKeyRIQHMTQYRDDXBK-UHFFFAOYSA-N
XLogP4.48
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.10
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-1-(2-chloro-5-nitrophenyl)-3-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

1,3,5-trichloro-2-(2-chloro-5-nitrophenyl)benzene
CID 134630362
2-(2-chloro-5-nitrophenyl)furan
CID 15318128
1-chloro-4-fluoro-2-(2-nitrophenyl)benzene
CID 142744710
1-chloro-2-(2-ethoxyphenyl)-4-nitrobenzene
CID 91404265
1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene
CID 119018937
4-(2-chloro-5-nitrophenyl)-1-methylpyrazol-3-amine
CID 157037280
4-nitro-1-(2-nitrophenyl)-2-(3-nitrophenyl)benzene
CID 57053685
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene
CID 134620271
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
4-chloro-2-(2,5-dichlorophenyl)-1-nitrobenzene
CID 19878908
bis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone
CID 88595016

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene?
The IUPAC name of 2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene (CID 171785769) is 2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene.
What is the SMILES notation for 2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene?
The canonical SMILES for 2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene is O=[N+]([O-])c1ccc(Cl)c(-c2cccc([N+](=O)[O-])c2Cl)c1.
What is the InChIKey of 2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene?
The InChIKey is RIQHMTQYRDDXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N2O4/c13-10-5-4-7(15(17)18)6-9(10)8-2-1-3-11(12(8)14)16(19)20/h1-6H.
What are the key properties of 2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene?
2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene has a molecular weight of 313.10 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene is sourced from PubChem (CID 171785769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).