1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene

C12H6Cl2N2O4 — CID 173315914

IUPAC1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene
SMILESO=[N+]([O-])c1cccc(-c2cc(Cl)c([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C12H6Cl2N2O4/c13-10-6-12(16(19)20)11(14)5-9(10)7-2-1-3-8(4-7)15(17)18/h1-6H
InChIKeyMLXIRCNQXCLPRX-UHFFFAOYSA-N
MW313.10 g/mol
LogP4.48
Rot. Bonds3

About 1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene

1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene (PubChem CID 173315914) has the molecular formula C12H6Cl2N2O4 and a molecular weight of 313.10 g/mol. Its IUPAC name is 1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene.

Molecular Properties

Compound Name1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene
PubChem CID173315914
Molecular FormulaC12H6Cl2N2O4
Molecular Weight313.10 g/mol
Exact Mass311.97
IUPAC Name1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene
SMILESO=[N+]([O-])c1cccc(-c2cc(Cl)c([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C12H6Cl2N2O4/c13-10-6-12(16(19)20)11(14)5-9(10)7-2-1-3-8(4-7)15(17)18/h1-6H
InChIKeyMLXIRCNQXCLPRX-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'}

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Related Compounds

3-nitro-4-(3-nitrophenyl)pyridine
CID 26793007
4-nitro-1-(2-nitrophenyl)-2-(3-nitrophenyl)benzene
CID 57053685
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
3-chloro-4-(3-nitrophenyl)pyridazine
CID 174434324
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
[7-chloro-6-(3-nitrophenyl)-2-oxo-1H-quinolin-3-yl]phosphonic acid
CID 10992551
3,5-dichloro-2-methoxy-6-(3-nitrophenyl)pyridine
CID 121014556
(4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone
CID 34063994
4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile
CID 68947176
2-(2-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 781502
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene?
The IUPAC name of 1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene (CID 173315914) is 1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene.
What is the SMILES notation for 1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene?
The canonical SMILES for 1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene is O=[N+]([O-])c1cccc(-c2cc(Cl)c([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene?
The InChIKey is MLXIRCNQXCLPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N2O4/c13-10-6-12(16(19)20)11(14)5-9(10)7-2-1-3-8(4-7)15(17)18/h1-6H.
What are the key properties of 1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene?
1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene 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 1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene is sourced from PubChem (CID 173315914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).