CID 153400913

C6H11N2NaO3S — CID 153400913

IUPAC—
SMILESO=C1NC2CCCN1C2.[Na+].[O-]SO
InChIInChI=1S/C6H10N2O.Na.H2O2S/c9-6-7-5-2-1-3-8(6)4-5;;1-3-2/h5H,1-4H2,(H,7,9);;1-2H/q;+1;/p-1
InChIKeyNYOLBHNFOUFXDO-UHFFFAOYSA-M
MW214.22 g/mol
LogP-2.50
Rot. Bonds

About CID 153400913

CID 153400913 (PubChem CID 153400913) has the molecular formula C6H11N2NaO3S and a molecular weight of 214.22 g/mol.

Molecular Properties

Compound NameCID 153400913
PubChem CID153400913
Molecular FormulaC6H11N2NaO3S
Molecular Weight214.22 g/mol
Exact Mass214.04
IUPAC Name—
SMILESO=C1NC2CCCN1C2.[Na+].[O-]SO
InChIInChI=1S/C6H10N2O.Na.H2O2S/c9-6-7-5-2-1-3-8(6)4-5;;1-3-2/h5H,1-4H2,(H,7,9);;1-2H/q;+1;/p-1
InChIKeyNYOLBHNFOUFXDO-UHFFFAOYSA-M
XLogP-2.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-2.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362106
2-Fluoro-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362107
(2S)-2-(fluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362136
(2R,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362311
1,6-Diazabicyclo[3.2.1]octan-7-one
CID 55299161
3,8-Diazabicyclo[3.2.1]octane-8-carboxamide
CID 57448374
(1S,5R)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 57910949
(1S,5R)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide;hydrochloride
CID 66786242
3,8-Diazabicyclo[3.2.1]octane-3-carboxamide
CID 66875179
3,8-Diaza-bicyclo[3.2.1]octane-3-carboxylic acid amide hydrochloride
CID 67206024
(5R)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 90170087
(2S, 5R)-6-sulfooxy-2-(aminomethyl)-7-oxo-1,6-diaza-bicyclo [3.2.1]octane
CID 91669185

Frequently Asked Questions

What is the IUPAC name of CID 153400913?
The IUPAC name of CID 153400913 (CID 153400913) is not available.
What is the SMILES notation for CID 153400913?
The canonical SMILES for CID 153400913 is O=C1NC2CCCN1C2.[Na+].[O-]SO.
What is the InChIKey of CID 153400913?
The InChIKey is NYOLBHNFOUFXDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10N2O.Na.H2O2S/c9-6-7-5-2-1-3-8(6)4-5;;1-3-2/h5H,1-4H2,(H,7,9);;1-2H/q;+1;/p-1.
What are the key properties of CID 153400913?
CID 153400913 has a molecular weight of 214.22 g/mol, XLogP of -2.50, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153400913 is sourced from PubChem (CID 153400913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).