cyclohepta[d]pyrimidine

C9H6N2 — CID 91488165

IUPACcyclohepta[d]pyrimidine
SMILESC1=CC=Cc2ncncc2C=1
InChIInChI=1S/C9H6N2/c1-2-4-8-6-10-7-11-9(8)5-3-1/h1,3-7H
InChIKeyJLJVTWZANIFAET-UHFFFAOYSA-N
MW142.16 g/mol
LogP1.67
Rot. Bonds

About cyclohepta[d]pyrimidine

cyclohepta[d]pyrimidine (PubChem CID 91488165) has the molecular formula C9H6N2 and a molecular weight of 142.16 g/mol. Its IUPAC name is cyclohepta[d]pyrimidine.

Molecular Properties

Compound Namecyclohepta[d]pyrimidine
PubChem CID91488165
Molecular FormulaC9H6N2
Molecular Weight142.16 g/mol
Exact Mass142.05
IUPAC Namecyclohepta[d]pyrimidine
SMILESC1=CC=Cc2ncncc2C=1
InChIInChI=1S/C9H6N2/c1-2-4-8-6-10-7-11-9(8)5-3-1/h1,3-7H
InChIKeyJLJVTWZANIFAET-UHFFFAOYSA-N
XLogP1.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohepta[d]pyrimidine?
The IUPAC name of cyclohepta[d]pyrimidine (CID 91488165) is cyclohepta[d]pyrimidine.
What is the SMILES notation for cyclohepta[d]pyrimidine?
The canonical SMILES for cyclohepta[d]pyrimidine is C1=CC=Cc2ncncc2C=1.
What is the InChIKey of cyclohepta[d]pyrimidine?
The InChIKey is JLJVTWZANIFAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2/c1-2-4-8-6-10-7-11-9(8)5-3-1/h1,3-7H.
What are the key properties of cyclohepta[d]pyrimidine?
cyclohepta[d]pyrimidine has a molecular weight of 142.16 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta[d]pyrimidine is sourced from PubChem (CID 91488165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).