cyclohepta[d]pyrimidin-5-one

C9H6N2O — CID 166653681

IUPACcyclohepta[d]pyrimidin-5-one
SMILESO=c1ccccc2ncncc12
InChIInChI=1S/C9H6N2O/c12-9-4-2-1-3-8-7(9)5-10-6-11-8/h1-6H
InChIKeyYNMGHCCZYPETKV-UHFFFAOYSA-N
MW158.16 g/mol
LogP0.99
Rot. Bonds

About cyclohepta[d]pyrimidin-5-one

cyclohepta[d]pyrimidin-5-one (PubChem CID 166653681) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is cyclohepta[d]pyrimidin-5-one.

Molecular Properties

Compound Namecyclohepta[d]pyrimidin-5-one
PubChem CID166653681
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Namecyclohepta[d]pyrimidin-5-one
SMILESO=c1ccccc2ncncc12
InChIInChI=1S/C9H6N2O/c12-9-4-2-1-3-8-7(9)5-10-6-11-8/h1-6H
InChIKeyYNMGHCCZYPETKV-UHFFFAOYSA-N
XLogP0.99
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohepta[d]pyrimidin-5-one?
The IUPAC name of cyclohepta[d]pyrimidin-5-one (CID 166653681) is cyclohepta[d]pyrimidin-5-one.
What is the SMILES notation for cyclohepta[d]pyrimidin-5-one?
The canonical SMILES for cyclohepta[d]pyrimidin-5-one is O=c1ccccc2ncncc12.
What is the InChIKey of cyclohepta[d]pyrimidin-5-one?
The InChIKey is YNMGHCCZYPETKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c12-9-4-2-1-3-8-7(9)5-10-6-11-8/h1-6H.
What are the key properties of cyclohepta[d]pyrimidin-5-one?
cyclohepta[d]pyrimidin-5-one has a molecular weight of 158.16 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta[d]pyrimidin-5-one is sourced from PubChem (CID 166653681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).