CID 174796132

C6H5N3O6S — CID 174796132

IUPAC—
SMILESN=S(=O)=O.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C6H4N2O4.HNO2S/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-4(2)3/h1-4H;1H
InChIKeyIFYVFKSBQYHKIF-UHFFFAOYSA-N
MW247.19 g/mol
LogP1.13
Rot. Bonds2

About CID 174796132

CID 174796132 (PubChem CID 174796132) has the molecular formula C6H5N3O6S and a molecular weight of 247.19 g/mol.

Molecular Properties

Compound NameCID 174796132
PubChem CID174796132
Molecular FormulaC6H5N3O6S
Molecular Weight247.19 g/mol
Exact Mass246.99
IUPAC Name—
SMILESN=S(=O)=O.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C6H4N2O4.HNO2S/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-4(2)3/h1-4H;1H
InChIKeyIFYVFKSBQYHKIF-UHFFFAOYSA-N
XLogP1.13
TPSA144.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene
CID 154099704
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-fluoro-3-nitrobenzene;sulfur trioxide
CID 167661335
bis(3-nitrophenyl)diazene
CID 10858607
3-nitrobenzenesulfinyl chloride
CID 58597650
(3-nitrophenyl)phosphane
CID 101369545
1-methyl-3-nitrobenzene
CID 7422
1-nitro-3-(sulfinatoamino)benzene
CID 57069908
CID 70927123
CID 70927123
silver 3-nitrobenzenesulfonate
CID 139842266
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene
CID 35581101

Frequently Asked Questions

What is the IUPAC name of CID 174796132?
The IUPAC name of CID 174796132 (CID 174796132) is not available.
What is the SMILES notation for CID 174796132?
The canonical SMILES for CID 174796132 is N=S(=O)=O.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of CID 174796132?
The InChIKey is IFYVFKSBQYHKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4.HNO2S/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-4(2)3/h1-4H;1H.
What are the key properties of CID 174796132?
CID 174796132 has a molecular weight of 247.19 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174796132 is sourced from PubChem (CID 174796132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).