cyclohepta[d]pyrimidin-4-one

C9H6N2O — CID 91235065

IUPACcyclohepta[d]pyrimidin-4-one
SMILESO=c1ncnc2cccccc1-2
InChIInChI=1S/C9H6N2O/c12-9-7-4-2-1-3-5-8(7)10-6-11-9/h1-6H
InChIKeyFJNLDAKDGAULHX-UHFFFAOYSA-N
MW158.16 g/mol
LogP0.94
Rot. Bonds

About cyclohepta[d]pyrimidin-4-one

cyclohepta[d]pyrimidin-4-one (PubChem CID 91235065) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is cyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Namecyclohepta[d]pyrimidin-4-one
PubChem CID91235065
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Namecyclohepta[d]pyrimidin-4-one
SMILESO=c1ncnc2cccccc1-2
InChIInChI=1S/C9H6N2O/c12-9-7-4-2-1-3-5-8(7)10-6-11-9/h1-6H
InChIKeyFJNLDAKDGAULHX-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-Oxopyrido[2,3-b]azepine
CID 54484510
6-fluoro-8H-quinazolin-4-one
CID 90734363
7-fluoro-6H-quinazolin-4-one
CID 90958016
Azepino[2,3-b]quinolone
CID 129789510
Cyclohepta[c]pyridin-1-one
CID 132279945
6-fluoro-6H-quinazolin-4-one
CID 71303964
8-fluoro-8H-quinazolin-4-one
CID 76845720
5,6-difluoro-6H-quinazolin-4-one
CID 78166508
Cyclopenta[d]pyrimidin-4-one
CID 18919296
Quinazoline-4,6-dione
CID 54272177
3-Ethyl-1-benzazepin-2-one
CID 57315274
Pyrido[2,3-b][1,4]benzodiazepin-2-one
CID 67919580

Frequently Asked Questions

What is the IUPAC name of cyclohepta[d]pyrimidin-4-one?
The IUPAC name of cyclohepta[d]pyrimidin-4-one (CID 91235065) is cyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for cyclohepta[d]pyrimidin-4-one?
The canonical SMILES for cyclohepta[d]pyrimidin-4-one is O=c1ncnc2cccccc1-2.
What is the InChIKey of cyclohepta[d]pyrimidin-4-one?
The InChIKey is FJNLDAKDGAULHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c12-9-7-4-2-1-3-5-8(7)10-6-11-9/h1-6H.
What are the key properties of cyclohepta[d]pyrimidin-4-one?
cyclohepta[d]pyrimidin-4-one has a molecular weight of 158.16 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 91235065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).