2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite

C6H3ClNO5S- — CID 174509176

IUPAC2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite
SMILESO=S([O-])O.O=[N+]([O-])c1cc2c(Cl)cc1-2
InChIInChI=1S/C6H2ClNO2.H2O3S/c7-5-1-4-3(5)2-6(4)8(9)10;1-4(2)3/h1-2H;(H2,1,2,3)/p-1
InChIKeyFOTVUZCCUPODSF-UHFFFAOYSA-M
MW236.61 g/mol
LogP1.57
Rot. Bonds1

About 2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite

2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite (PubChem CID 174509176) has the molecular formula C6H3ClNO5S- and a molecular weight of 236.61 g/mol. Its IUPAC name is 2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite.

Molecular Properties

Compound Name2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite
PubChem CID174509176
Molecular FormulaC6H3ClNO5S-
Molecular Weight236.61 g/mol
Exact Mass235.94
IUPAC Name2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite
SMILESO=S([O-])O.O=[N+]([O-])c1cc2c(Cl)cc1-2
InChIInChI=1S/C6H2ClNO2.H2O3S/c7-5-1-4-3(5)2-6(4)8(9)10;1-4(2)3/h1-2H;(H2,1,2,3)/p-1
InChIKeyFOTVUZCCUPODSF-UHFFFAOYSA-M
XLogP1.57
TPSA103.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.61
LogP ≤ 51.57
H-Bond Donors ≤ 51
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

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CID 173077568
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sodium 4-chloro-3-nitrobenzenesulfinate
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1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
4-chloro-2,3-dimethyl-6-nitrophenol
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sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate
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sodium 5-chloro-2-methyl-4-nitrobenzenesulfinate
CID 165450357
2-(4,5-dichloro-2-nitrophenyl)acetate
CID 6994184
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
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CID 154897670

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite?
The IUPAC name of 2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite (CID 174509176) is 2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite.
What is the SMILES notation for 2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite?
The canonical SMILES for 2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite is O=S([O-])O.O=[N+]([O-])c1cc2c(Cl)cc1-2.
What is the InChIKey of 2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite?
The InChIKey is FOTVUZCCUPODSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H2ClNO2.H2O3S/c7-5-1-4-3(5)2-6(4)8(9)10;1-4(2)3/h1-2H;(H2,1,2,3)/p-1.
What are the key properties of 2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite?
2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite has a molecular weight of 236.61 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite is sourced from PubChem (CID 174509176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).