CID 18762037

C9H16N3O4S- — CID 18762037

IUPAC—
SMILESC=O.Cc1ccccc1.NC(N)=O.NS(=O)[O-]
InChIInChI=1S/C7H8.CH4N2O.CH2O.H3NO2S/c1-7-5-3-2-4-6-7;2-1(3)4;1-2;1-4(2)3/h2-6H,1H3;(H4,2,3,4);1H2;1H2,(H,2,3)/p-1
InChIKeyXLQAGFFDGSXCSE-UHFFFAOYSA-M
MW262.31 g/mol
LogP-0.43
Rot. Bonds

About CID 18762037

CID 18762037 (PubChem CID 18762037) has the molecular formula C9H16N3O4S- and a molecular weight of 262.31 g/mol.

Molecular Properties

Compound NameCID 18762037
PubChem CID18762037
Molecular FormulaC9H16N3O4S-
Molecular Weight262.31 g/mol
Exact Mass262.09
IUPAC Name—
SMILESC=O.Cc1ccccc1.NC(N)=O.NS(=O)[O-]
InChIInChI=1S/C7H8.CH4N2O.CH2O.H3NO2S/c1-7-5-3-2-4-6-7;2-1(3)4;1-2;1-4(2)3/h2-6H,1H3;(H4,2,3,4);1H2;1H2,(H,2,3)/p-1
InChIKeyXLQAGFFDGSXCSE-UHFFFAOYSA-M
XLogP-0.43
TPSA152.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 18762037?
The IUPAC name of CID 18762037 (CID 18762037) is not available.
What is the SMILES notation for CID 18762037?
The canonical SMILES for CID 18762037 is C=O.Cc1ccccc1.NC(N)=O.NS(=O)[O-].
What is the InChIKey of CID 18762037?
The InChIKey is XLQAGFFDGSXCSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8.CH4N2O.CH2O.H3NO2S/c1-7-5-3-2-4-6-7;2-1(3)4;1-2;1-4(2)3/h2-6H,1H3;(H4,2,3,4);1H2;1H2,(H,2,3)/p-1.
What are the key properties of CID 18762037?
CID 18762037 has a molecular weight of 262.31 g/mol, XLogP of -0.43, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18762037 is sourced from PubChem (CID 18762037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).