2-chloro-1-oxidopyrimidin-1-ium;hydrochloride

C4H4Cl2N2O — CID 139908551

IUPAC2-chloro-1-oxidopyrimidin-1-ium;hydrochloride
SMILESCl.[O-][n+]1cccnc1Cl
InChIInChI=1S/C4H3ClN2O.ClH/c5-4-6-2-1-3-7(4)8;/h1-3H;1H
InChIKeyLZLZTADQGJSXIN-UHFFFAOYSA-N
MW167.00 g/mol
LogP0.79
Rot. Bonds

About 2-chloro-1-oxidopyrimidin-1-ium;hydrochloride

2-chloro-1-oxidopyrimidin-1-ium;hydrochloride (PubChem CID 139908551) has the molecular formula C4H4Cl2N2O and a molecular weight of 167.00 g/mol. Its IUPAC name is 2-chloro-1-oxidopyrimidin-1-ium;hydrochloride.

Molecular Properties

Compound Name2-chloro-1-oxidopyrimidin-1-ium;hydrochloride
PubChem CID139908551
Molecular FormulaC4H4Cl2N2O
Molecular Weight167.00 g/mol
Exact Mass165.97
IUPAC Name2-chloro-1-oxidopyrimidin-1-ium;hydrochloride
SMILESCl.[O-][n+]1cccnc1Cl
InChIInChI=1S/C4H3ClN2O.ClH/c5-4-6-2-1-3-7(4)8;/h1-3H;1H
InChIKeyLZLZTADQGJSXIN-UHFFFAOYSA-N
XLogP0.79
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.00
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-oxidopyrimidin-1-ium;hydrochloride?
The IUPAC name of 2-chloro-1-oxidopyrimidin-1-ium;hydrochloride (CID 139908551) is 2-chloro-1-oxidopyrimidin-1-ium;hydrochloride.
What is the SMILES notation for 2-chloro-1-oxidopyrimidin-1-ium;hydrochloride?
The canonical SMILES for 2-chloro-1-oxidopyrimidin-1-ium;hydrochloride is Cl.[O-][n+]1cccnc1Cl.
What is the InChIKey of 2-chloro-1-oxidopyrimidin-1-ium;hydrochloride?
The InChIKey is LZLZTADQGJSXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN2O.ClH/c5-4-6-2-1-3-7(4)8;/h1-3H;1H.
What are the key properties of 2-chloro-1-oxidopyrimidin-1-ium;hydrochloride?
2-chloro-1-oxidopyrimidin-1-ium;hydrochloride has a molecular weight of 167.00 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-oxidopyrimidin-1-ium;hydrochloride is sourced from PubChem (CID 139908551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).