3,9-dihydrocyclohepta[d]pyrimidin-4-one

C9H8N2O — CID 154336804

IUPAC3,9-dihydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1C=CC=CC2
InChIInChI=1S/C9H8N2O/c12-9-7-4-2-1-3-5-8(7)10-6-11-9/h1-4,6H,5H2,(H,10,11,12)
InChIKeyZIDSDXXUANBEDO-UHFFFAOYSA-N
MW160.18 g/mol
LogP0.90
Rot. Bonds

About 3,9-dihydrocyclohepta[d]pyrimidin-4-one

3,9-dihydrocyclohepta[d]pyrimidin-4-one (PubChem CID 154336804) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 3,9-dihydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name3,9-dihydrocyclohepta[d]pyrimidin-4-one
PubChem CID154336804
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name3,9-dihydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1C=CC=CC2
InChIInChI=1S/C9H8N2O/c12-9-7-4-2-1-3-5-8(7)10-6-11-9/h1-4,6H,5H2,(H,10,11,12)
InChIKeyZIDSDXXUANBEDO-UHFFFAOYSA-N
XLogP0.90
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,9-dihydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 3,9-dihydrocyclohepta[d]pyrimidin-4-one (CID 154336804) is 3,9-dihydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 3,9-dihydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 3,9-dihydrocyclohepta[d]pyrimidin-4-one is O=c1[nH]cnc2c1C=CC=CC2.
What is the InChIKey of 3,9-dihydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is ZIDSDXXUANBEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c12-9-7-4-2-1-3-5-8(7)10-6-11-9/h1-4,6H,5H2,(H,10,11,12).
What are the key properties of 3,9-dihydrocyclohepta[d]pyrimidin-4-one?
3,9-dihydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 160.18 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 154336804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).