CID 175341780

C11H14N3O2S- — CID 175341780

IUPAC—
SMILESCc1cn(C)nc1-c1ccccc1.NS(=O)[O-]
InChIInChI=1S/C11H12N2.H3NO2S/c1-9-8-13(2)12-11(9)10-6-4-3-5-7-10;1-4(2)3/h3-8H,1-2H3;1H2,(H,2,3)/p-1
InChIKeyRGVYRGNTSPYYDR-UHFFFAOYSA-M
MW252.32 g/mol
LogP1.13
Rot. Bonds1

About CID 175341780

CID 175341780 (PubChem CID 175341780) has the molecular formula C11H14N3O2S- and a molecular weight of 252.32 g/mol.

Molecular Properties

Compound NameCID 175341780
PubChem CID175341780
Molecular FormulaC11H14N3O2S-
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name—
SMILESCc1cn(C)nc1-c1ccccc1.NS(=O)[O-]
InChIInChI=1S/C11H12N2.H3NO2S/c1-9-8-13(2)12-11(9)10-6-4-3-5-7-10;1-4(2)3/h3-8H,1-2H3;1H2,(H,2,3)/p-1
InChIKeyRGVYRGNTSPYYDR-UHFFFAOYSA-M
XLogP1.13
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.13
H-Bond Donors ≤ 51
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 175341780?
The IUPAC name of CID 175341780 (CID 175341780) is not available.
What is the SMILES notation for CID 175341780?
The canonical SMILES for CID 175341780 is Cc1cn(C)nc1-c1ccccc1.NS(=O)[O-].
What is the InChIKey of CID 175341780?
The InChIKey is RGVYRGNTSPYYDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N2.H3NO2S/c1-9-8-13(2)12-11(9)10-6-4-3-5-7-10;1-4(2)3/h3-8H,1-2H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 175341780?
CID 175341780 has a molecular weight of 252.32 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175341780 is sourced from PubChem (CID 175341780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).