1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-one

C9H12N2O — CID 13111241

IUPAC1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-one
SMILESO=c1ncc2c([nH]1)CCCCC2
InChIInChI=1S/C9H12N2O/c12-9-10-6-7-4-2-1-3-5-8(7)11-9/h6H,1-5H2,(H,10,11,12)
InChIKeySWTLYDHVJOFEER-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.04
Rot. Bonds

About 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-one

1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-one (PubChem CID 13111241) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-one
PubChem CID13111241
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-one
SMILESO=c1ncc2c([nH]1)CCCCC2
InChIInChI=1S/C9H12N2O/c12-9-10-6-7-4-2-1-3-5-8(7)11-9/h6H,1-5H2,(H,10,11,12)
InChIKeySWTLYDHVJOFEER-UHFFFAOYSA-N
XLogP1.04
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-one?
The IUPAC name of 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-one (CID 13111241) is 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-one.
What is the SMILES notation for 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-one?
The canonical SMILES for 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-one is O=c1ncc2c([nH]1)CCCCC2.
What is the InChIKey of 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-one?
The InChIKey is SWTLYDHVJOFEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c12-9-10-6-7-4-2-1-3-5-8(7)11-9/h6H,1-5H2,(H,10,11,12).
What are the key properties of 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-one?
1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-one has a molecular weight of 164.21 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-one is sourced from PubChem (CID 13111241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).