1,5-dichloro-2,3,4-trinitrobenzene

C6HCl2N3O6 — CID 172863590

IUPAC1,5-dichloro-2,3,4-trinitrobenzene
SMILESO=[N+]([O-])c1c(Cl)cc(Cl)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6HCl2N3O6/c7-2-1-3(8)5(10(14)15)6(11(16)17)4(2)9(12)13/h1H
InChIKeyZRLOYOQTTPDVOT-UHFFFAOYSA-N
MW282.00 g/mol
LogP2.72
Rot. Bonds3

About 1,5-dichloro-2,3,4-trinitrobenzene

1,5-dichloro-2,3,4-trinitrobenzene (PubChem CID 172863590) has the molecular formula C6HCl2N3O6 and a molecular weight of 282.00 g/mol. Its IUPAC name is 1,5-dichloro-2,3,4-trinitrobenzene.

Molecular Properties

Compound Name1,5-dichloro-2,3,4-trinitrobenzene
PubChem CID172863590
Molecular FormulaC6HCl2N3O6
Molecular Weight282.00 g/mol
Exact Mass280.92
IUPAC Name1,5-dichloro-2,3,4-trinitrobenzene
SMILESO=[N+]([O-])c1c(Cl)cc(Cl)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6HCl2N3O6/c7-2-1-3(8)5(10(14)15)6(11(16)17)4(2)9(12)13/h1H
InChIKeyZRLOYOQTTPDVOT-UHFFFAOYSA-N
XLogP2.72
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.00
LogP ≤ 52.72
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

1,5-dichloro-2-methoxy-3,4-dinitrobenzene
CID 154201735
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
5-chloro-2,3,4-trinitrobenzenesulfonic acid
CID 87282306
1,2,5-trichloro-4-ethenyl-3-nitrobenzene
CID 87078021
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
3,4,6-trichloro-2-nitroaniline
CID 3397577
1,3-dichloro-4,5-dimethyl-2-nitrobenzene
CID 20726985
3,5-dichloro-4-nitrobenzamide
CID 121228420
1-chloro-5-iodo-3-methyl-2-nitrobenzene
CID 131166880
3-chloro-5-methyl-4-nitrobenzenethiol
CID 130864737
3-chloro-5-methyl-4-nitroaniline
CID 130951026
4,6-dichloro-3-methylsulfinyl-2-nitroaniline
CID 117059425

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-2,3,4-trinitrobenzene?
The IUPAC name of 1,5-dichloro-2,3,4-trinitrobenzene (CID 172863590) is 1,5-dichloro-2,3,4-trinitrobenzene.
What is the SMILES notation for 1,5-dichloro-2,3,4-trinitrobenzene?
The canonical SMILES for 1,5-dichloro-2,3,4-trinitrobenzene is O=[N+]([O-])c1c(Cl)cc(Cl)c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1,5-dichloro-2,3,4-trinitrobenzene?
The InChIKey is ZRLOYOQTTPDVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl2N3O6/c7-2-1-3(8)5(10(14)15)6(11(16)17)4(2)9(12)13/h1H.
What are the key properties of 1,5-dichloro-2,3,4-trinitrobenzene?
1,5-dichloro-2,3,4-trinitrobenzene has a molecular weight of 282.00 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-2,3,4-trinitrobenzene is sourced from PubChem (CID 172863590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).