1H-cyclohepta[b]pyrazine

C9H8N2 — CID 68550528

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

About 1H-cyclohepta[b]pyrazine

1H-cyclohepta[b]pyrazine (PubChem CID 68550528) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is 1H-cyclohepta[b]pyrazine.

Molecular Properties

Compound Name1H-cyclohepta[b]pyrazine
PubChem CID68550528
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name1H-cyclohepta[b]pyrazine
SMILESC1=CC=C2NC=CN=C2C=C1
InChIInChI=1S/C9H8N2/c1-2-4-8-9(5-3-1)11-7-6-10-8/h1-7,10H
InChIKeyREOZEPNIJZQMLX-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'colchicine_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-cyclohepta[b]pyrazine?
The IUPAC name of 1H-cyclohepta[b]pyrazine (CID 68550528) is 1H-cyclohepta[b]pyrazine.
What is the SMILES notation for 1H-cyclohepta[b]pyrazine?
The canonical SMILES for 1H-cyclohepta[b]pyrazine is C1=CC=C2NC=CN=C2C=C1.
What is the InChIKey of 1H-cyclohepta[b]pyrazine?
The InChIKey is REOZEPNIJZQMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2/c1-2-4-8-9(5-3-1)11-7-6-10-8/h1-7,10H.
What are the key properties of 1H-cyclohepta[b]pyrazine?
1H-cyclohepta[b]pyrazine 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[b]pyrazine is sourced from PubChem (CID 68550528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).