benzene;2-chloro-1,3,5-trinitrobenzene

C12H8ClN3O6 — CID 160949015

IUPACbenzene;2-chloro-1,3,5-trinitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.c1ccccc1
InChIInChI=1S/C6H2ClN3O6.C6H6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16;1-2-4-6-5-3-1/h1-2H;1-6H
InChIKeySVMUGNHSWKQAMQ-UHFFFAOYSA-N
MW325.66 g/mol
LogP3.75
Rot. Bonds3

About benzene;2-chloro-1,3,5-trinitrobenzene

benzene;2-chloro-1,3,5-trinitrobenzene (PubChem CID 160949015) has the molecular formula C12H8ClN3O6 and a molecular weight of 325.66 g/mol. Its IUPAC name is benzene;2-chloro-1,3,5-trinitrobenzene.

Molecular Properties

Compound Namebenzene;2-chloro-1,3,5-trinitrobenzene
PubChem CID160949015
Molecular FormulaC12H8ClN3O6
Molecular Weight325.66 g/mol
Exact Mass325.01
IUPAC Namebenzene;2-chloro-1,3,5-trinitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.c1ccccc1
InChIInChI=1S/C6H2ClN3O6.C6H6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16;1-2-4-6-5-3-1/h1-2H;1-6H
InChIKeySVMUGNHSWKQAMQ-UHFFFAOYSA-N
XLogP3.75
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.66
LogP ≤ 53.75
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

2-chloro-3,5-dinitrobenzonitrile
CID 4257451
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
CID 89389493
2-methyl-1,3,5-trinitrobenzene
CID 87172748
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
calcium bis(2,4,6-trinitrophenolate)
CID 517024
2,4,6-trinitrobenzoic acid
CID 8518
N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
CID 21440765
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
cobalt;2,4,6-trinitrophenol
CID 88826081

Frequently Asked Questions

What is the IUPAC name of benzene;2-chloro-1,3,5-trinitrobenzene?
The IUPAC name of benzene;2-chloro-1,3,5-trinitrobenzene (CID 160949015) is benzene;2-chloro-1,3,5-trinitrobenzene.
What is the SMILES notation for benzene;2-chloro-1,3,5-trinitrobenzene?
The canonical SMILES for benzene;2-chloro-1,3,5-trinitrobenzene is O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.c1ccccc1.
What is the InChIKey of benzene;2-chloro-1,3,5-trinitrobenzene?
The InChIKey is SVMUGNHSWKQAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClN3O6.C6H6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16;1-2-4-6-5-3-1/h1-2H;1-6H.
What are the key properties of benzene;2-chloro-1,3,5-trinitrobenzene?
benzene;2-chloro-1,3,5-trinitrobenzene has a molecular weight of 325.66 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-chloro-1,3,5-trinitrobenzene is sourced from PubChem (CID 160949015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).