1-hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one

C8H11N2O2+ — CID 123264387

IUPAC1-hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one
SMILESCc1[nH]c(=O)[n+](O)c2c1CCC2
InChIInChI=1S/C8H10N2O2/c1-5-6-3-2-4-7(6)10(12)8(11)9-5/h12H,2-4H2,1H3/p+1
InChIKeyCNKXEAUJGFAEIT-UHFFFAOYSA-O
MW167.19 g/mol
LogP-0.30
Rot. Bonds

About 1-hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one

1-hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one (PubChem CID 123264387) has the molecular formula C8H11N2O2+ and a molecular weight of 167.19 g/mol. Its IUPAC name is 1-hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one.

Molecular Properties

Compound Name1-hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one
PubChem CID123264387
Molecular FormulaC8H11N2O2+
Molecular Weight167.19 g/mol
Exact Mass167.08
IUPAC Name1-hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one
SMILESCc1[nH]c(=O)[n+](O)c2c1CCC2
InChIInChI=1S/C8H10N2O2/c1-5-6-3-2-4-7(6)10(12)8(11)9-5/h12H,2-4H2,1H3/p+1
InChIKeyCNKXEAUJGFAEIT-UHFFFAOYSA-O
XLogP-0.30
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one?
The IUPAC name of 1-hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one (CID 123264387) is 1-hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one.
What is the SMILES notation for 1-hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one?
The canonical SMILES for 1-hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one is Cc1[nH]c(=O)[n+](O)c2c1CCC2.
What is the InChIKey of 1-hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one?
The InChIKey is CNKXEAUJGFAEIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10N2O2/c1-5-6-3-2-4-7(6)10(12)8(11)9-5/h12H,2-4H2,1H3/p+1.
What are the key properties of 1-hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one?
1-hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one has a molecular weight of 167.19 g/mol, XLogP of -0.30, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-2-one is sourced from PubChem (CID 123264387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).