CID 174586539

C10H12BrN2O2S- — CID 174586539

IUPAC—
SMILESCc1cc2c(Br)cccc2n1C.NS(=O)[O-]
InChIInChI=1S/C10H10BrN.H3NO2S/c1-7-6-8-9(11)4-3-5-10(8)12(7)2;1-4(2)3/h3-6H,1-2H3;1H2,(H,2,3)/p-1
InChIKeyZMQHQFIGQFQMGE-UHFFFAOYSA-M
MW304.19 g/mol
LogP1.99
Rot. Bonds

About CID 174586539

CID 174586539 (PubChem CID 174586539) has the molecular formula C10H12BrN2O2S- and a molecular weight of 304.19 g/mol.

Molecular Properties

Compound NameCID 174586539
PubChem CID174586539
Molecular FormulaC10H12BrN2O2S-
Molecular Weight304.19 g/mol
Exact Mass302.98
IUPAC Name—
SMILESCc1cc2c(Br)cccc2n1C.NS(=O)[O-]
InChIInChI=1S/C10H10BrN.H3NO2S/c1-7-6-8-9(11)4-3-5-10(8)12(7)2;1-4(2)3/h3-6H,1-2H3;1H2,(H,2,3)/p-1
InChIKeyZMQHQFIGQFQMGE-UHFFFAOYSA-M
XLogP1.99
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 174586539?
The IUPAC name of CID 174586539 (CID 174586539) is not available.
What is the SMILES notation for CID 174586539?
The canonical SMILES for CID 174586539 is Cc1cc2c(Br)cccc2n1C.NS(=O)[O-].
What is the InChIKey of CID 174586539?
The InChIKey is ZMQHQFIGQFQMGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10BrN.H3NO2S/c1-7-6-8-9(11)4-3-5-10(8)12(7)2;1-4(2)3/h3-6H,1-2H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 174586539?
CID 174586539 has a molecular weight of 304.19 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174586539 is sourced from PubChem (CID 174586539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).