1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene

C18H12ClN3O6 — CID 159796978

IUPAC1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccccc1-c1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1Cl
InChIInChI=1S/C12H8N2O4.C6H4ClNO2/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;7-5-3-1-2-4-6(5)8(9)10/h1-8H;1-4H
InChIKeyNJHKTMLKICEEIB-UHFFFAOYSA-N
MW401.76 g/mol
LogP5.42
Rot. Bonds4

About 1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene

1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene (PubChem CID 159796978) has the molecular formula C18H12ClN3O6 and a molecular weight of 401.76 g/mol. Its IUPAC name is 1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene.

Molecular Properties

Compound Name1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
PubChem CID159796978
Molecular FormulaC18H12ClN3O6
Molecular Weight401.76 g/mol
Exact Mass401.04
IUPAC Name1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccccc1-c1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1Cl
InChIInChI=1S/C12H8N2O4.C6H4ClNO2/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;7-5-3-1-2-4-6(5)8(9)10/h1-8H;1-4H
InChIKeyNJHKTMLKICEEIB-UHFFFAOYSA-N
XLogP5.42
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.76
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-nitrobenzene;methanol
CID 157371441
1-chloro-2-nitrobenzene;2-nitrophenol
CID 175689577
1-chloro-4-fluoro-2-(2-nitrophenyl)benzene
CID 142744710
1-ethynyl-2-(2-nitrophenyl)benzene
CID 163365912
4-chloro-1-(2-chlorophenyl)-2-nitrobenzene
CID 175258433
2,5-dichloro-3-(2-nitrophenyl)thiophene
CID 125484560
2-chlorophenol;2-nitrophenol
CID 23467444
2-bromo-4-chloro-1-(2-nitrophenyl)benzene
CID 162775338
4-bromo-1-(2-chlorophenyl)-2-nitrobenzene
CID 147124448
1-(2,6-dichlorophenyl)-2-fluoro-3-nitrobenzene
CID 119007627
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
2-chloro-3-(2-nitrophenyl)quinoline
CID 167354575

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene?
The IUPAC name of 1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene (CID 159796978) is 1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene.
What is the SMILES notation for 1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene?
The canonical SMILES for 1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene is O=[N+]([O-])c1ccccc1-c1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene?
The InChIKey is NJHKTMLKICEEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4.C6H4ClNO2/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;7-5-3-1-2-4-6(5)8(9)10/h1-8H;1-4H.
What are the key properties of 1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene?
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene has a molecular weight of 401.76 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene is sourced from PubChem (CID 159796978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).