6-chloro-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one

C6H7ClN3O2+ — CID 177234105

IUPAC6-chloro-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one
SMILESCc1[nH+]c(Cl)c(N=O)c(=O)n1C
InChIInChI=1S/C6H6ClN3O2/c1-3-8-5(7)4(9-12)6(11)10(3)2/h1-2H3/p+1
InChIKeyZCFQRRVCOWUXJU-UHFFFAOYSA-O
MW188.59 g/mol
LogP0.56
Rot. Bonds1

About 6-chloro-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one

6-chloro-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one (PubChem CID 177234105) has the molecular formula C6H7ClN3O2+ and a molecular weight of 188.59 g/mol. Its IUPAC name is 6-chloro-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one.

Molecular Properties

Compound Name6-chloro-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one
PubChem CID177234105
Molecular FormulaC6H7ClN3O2+
Molecular Weight188.59 g/mol
Exact Mass188.02
IUPAC Name6-chloro-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one
SMILESCc1[nH+]c(Cl)c(N=O)c(=O)n1C
InChIInChI=1S/C6H6ClN3O2/c1-3-8-5(7)4(9-12)6(11)10(3)2/h1-2H3/p+1
InChIKeyZCFQRRVCOWUXJU-UHFFFAOYSA-O
XLogP0.56
TPSA65.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.59
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one?
The IUPAC name of 6-chloro-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one (CID 177234105) is 6-chloro-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one.
What is the SMILES notation for 6-chloro-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one?
The canonical SMILES for 6-chloro-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one is Cc1[nH+]c(Cl)c(N=O)c(=O)n1C.
What is the InChIKey of 6-chloro-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one?
The InChIKey is ZCFQRRVCOWUXJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6ClN3O2/c1-3-8-5(7)4(9-12)6(11)10(3)2/h1-2H3/p+1.
What are the key properties of 6-chloro-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one?
6-chloro-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one has a molecular weight of 188.59 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one is sourced from PubChem (CID 177234105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).