cyclohepta[d]pyrimidin-2-one

C9H6N2O — CID 171853942

IUPACcyclohepta[d]pyrimidin-2-one
SMILESO=c1ncc2cccccc-2n1
InChIInChI=1S/C9H6N2O/c12-9-10-6-7-4-2-1-3-5-8(7)11-9/h1-6H
InChIKeyKCRJUWWNRPHEKF-UHFFFAOYSA-N
MW158.16 g/mol
LogP0.94
Rot. Bonds

About cyclohepta[d]pyrimidin-2-one

cyclohepta[d]pyrimidin-2-one (PubChem CID 171853942) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is cyclohepta[d]pyrimidin-2-one.

Molecular Properties

Compound Namecyclohepta[d]pyrimidin-2-one
PubChem CID171853942
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Namecyclohepta[d]pyrimidin-2-one
SMILESO=c1ncc2cccccc-2n1
InChIInChI=1S/C9H6N2O/c12-9-10-6-7-4-2-1-3-5-8(7)11-9/h1-6H
InChIKeyKCRJUWWNRPHEKF-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

2H-1,4-Benzodiazepin-2-one
CID 21864639
1,3,4-Benzotriazepin-2-one
CID 69071477
5-(Trifluoromethyl)-1,3-benzodiazepin-2-one
CID 54457645
Pyrimido[4,5-b]indol-2-one
CID 21868309
1,3-Benzodiazepin-2-one
CID 22227760
5-Amino-1,4-benzodiazepin-2-one
CID 54189383
6H-quinazolin-2-one
CID 56981577
Pyrimido[5,4-b]azepin-2-one
CID 67505366
Pyrido[2,3-d][1,3]diazepin-2-one
CID 69405963
1,4-Benzodiazepin-2-one;hydrobromide
CID 69943938
2H-1,3-Benzodiazepine
CID 71346896
Cyclopenta[g]quinazolin-2-one
CID 87106202

Frequently Asked Questions

What is the IUPAC name of cyclohepta[d]pyrimidin-2-one?
The IUPAC name of cyclohepta[d]pyrimidin-2-one (CID 171853942) is cyclohepta[d]pyrimidin-2-one.
What is the SMILES notation for cyclohepta[d]pyrimidin-2-one?
The canonical SMILES for cyclohepta[d]pyrimidin-2-one is O=c1ncc2cccccc-2n1.
What is the InChIKey of cyclohepta[d]pyrimidin-2-one?
The InChIKey is KCRJUWWNRPHEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c12-9-10-6-7-4-2-1-3-5-8(7)11-9/h1-6H.
What are the key properties of cyclohepta[d]pyrimidin-2-one?
cyclohepta[d]pyrimidin-2-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-2-one is sourced from PubChem (CID 171853942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).