CID 59771362

C7H6N3O7S- — CID 59771362

IUPAC—
SMILESCOc1ccc(N=[N+]=[S-](=O)OO[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C7H7N3O7S/c1-15-5-2-3-6(7(4-5)10(11)12)8-9-18(14)17-16-13/h2-4,13H,1H3/p-1
InChIKeyWXMOMYDLFQNVGT-UHFFFAOYSA-M
MW276.21 g/mol
LogP0.04
Rot. Bonds5

About CID 59771362

CID 59771362 (PubChem CID 59771362) has the molecular formula C7H6N3O7S- and a molecular weight of 276.21 g/mol.

Molecular Properties

Compound NameCID 59771362
PubChem CID59771362
Molecular FormulaC7H6N3O7S-
Molecular Weight276.21 g/mol
Exact Mass275.99
IUPAC Name—
SMILESCOc1ccc(N=[N+]=[S-](=O)OO[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C7H7N3O7S/c1-15-5-2-3-6(7(4-5)10(11)12)8-9-18(14)17-16-13/h2-4,13H,1H3/p-1
InChIKeyWXMOMYDLFQNVGT-UHFFFAOYSA-M
XLogP0.04
TPSA137.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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ethane;4-methoxy-2-methyl-1-nitrobenzene
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4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
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Frequently Asked Questions

What is the IUPAC name of CID 59771362?
The IUPAC name of CID 59771362 (CID 59771362) is not available.
What is the SMILES notation for CID 59771362?
The canonical SMILES for CID 59771362 is COc1ccc(N=[N+]=[S-](=O)OO[O-])c([N+](=O)[O-])c1.
What is the InChIKey of CID 59771362?
The InChIKey is WXMOMYDLFQNVGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7N3O7S/c1-15-5-2-3-6(7(4-5)10(11)12)8-9-18(14)17-16-13/h2-4,13H,1H3/p-1.
What are the key properties of CID 59771362?
CID 59771362 has a molecular weight of 276.21 g/mol, XLogP of 0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59771362 is sourced from PubChem (CID 59771362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).