CID 178010902

C9H13N3O3S+ — CID 178010902

IUPAC—
SMILESC/C=C/CNC(=O)C1=C[CH][N+](S(C)(=O)=O)=N1
InChIInChI=1S/C9H13N3O3S/c1-3-4-6-10-9(13)8-5-7-12(11-8)16(2,14)15/h3-5,7H,6H2,1-2H3,(H,10,13)/q+1/b4-3+
InChIKeyREEGRWMPLRADGY-ONEGZZNKSA-N
MW243.29 g/mol
LogP0.16
Rot. Bonds4

About CID 178010902

CID 178010902 (PubChem CID 178010902) has the molecular formula C9H13N3O3S+ and a molecular weight of 243.29 g/mol.

Molecular Properties

Compound NameCID 178010902
PubChem CID178010902
Molecular FormulaC9H13N3O3S+
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name—
SMILESC/C=C/CNC(=O)C1=C[CH][N+](S(C)(=O)=O)=N1
InChIInChI=1S/C9H13N3O3S/c1-3-4-6-10-9(13)8-5-7-12(11-8)16(2,14)15/h3-5,7H,6H2,1-2H3,(H,10,13)/q+1/b4-3+
InChIKeyREEGRWMPLRADGY-ONEGZZNKSA-N
XLogP0.16
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 178010902?
The IUPAC name of CID 178010902 (CID 178010902) is not available.
What is the SMILES notation for CID 178010902?
The canonical SMILES for CID 178010902 is C/C=C/CNC(=O)C1=C[CH][N+](S(C)(=O)=O)=N1.
What is the InChIKey of CID 178010902?
The InChIKey is REEGRWMPLRADGY-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-3-4-6-10-9(13)8-5-7-12(11-8)16(2,14)15/h3-5,7H,6H2,1-2H3,(H,10,13)/q+1/b4-3+.
What are the key properties of CID 178010902?
CID 178010902 has a molecular weight of 243.29 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178010902 is sourced from PubChem (CID 178010902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).