1H-cyclohepta[d]pyrimidine

C9H8N2 — CID 45080488

IUPAC1H-cyclohepta[d]pyrimidine
SMILESC1=CC=C2NC=NC=C2C=C1
InChIInChI=1S/C9H8N2/c1-2-4-8-6-10-7-11-9(8)5-3-1/h1-7H,(H,10,11)
InChIKeyBKARLPMXLIRRID-UHFFFAOYSA-N
MW144.18 g/mol
LogP1.51
Rot. Bonds

About 1H-cyclohepta[d]pyrimidine

1H-cyclohepta[d]pyrimidine (PubChem CID 45080488) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is 1H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name1H-cyclohepta[d]pyrimidine
PubChem CID45080488
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name1H-cyclohepta[d]pyrimidine
SMILESC1=CC=C2NC=NC=C2C=C1
InChIInChI=1S/C9H8N2/c1-2-4-8-6-10-7-11-9(8)5-3-1/h1-7H,(H,10,11)
InChIKeyBKARLPMXLIRRID-UHFFFAOYSA-N
XLogP1.51
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-cyclohepta[d]pyrimidine?
The IUPAC name of 1H-cyclohepta[d]pyrimidine (CID 45080488) is 1H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 1H-cyclohepta[d]pyrimidine?
The canonical SMILES for 1H-cyclohepta[d]pyrimidine is C1=CC=C2NC=NC=C2C=C1.
What is the InChIKey of 1H-cyclohepta[d]pyrimidine?
The InChIKey is BKARLPMXLIRRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2/c1-2-4-8-6-10-7-11-9(8)5-3-1/h1-7H,(H,10,11).
What are the key properties of 1H-cyclohepta[d]pyrimidine?
1H-cyclohepta[d]pyrimidine has a molecular weight of 144.18 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 45080488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).