7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine

C12H16N2 — CID 45115730

IUPAC7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine
SMILESCC(C)C1=CC=C2NCCN=C2C=C1
InChIInChI=1S/C12H16N2/c1-9(2)10-3-5-11-12(6-4-10)14-8-7-13-11/h3-6,9,13H,7-8H2,1-2H3
InChIKeyNSMPVZFCYNMLAW-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.07
Rot. Bonds1

About 7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine

7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine (PubChem CID 45115730) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine.

Molecular Properties

Compound Name7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine
PubChem CID45115730
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine
SMILESCC(C)C1=CC=C2NCCN=C2C=C1
InChIInChI=1S/C12H16N2/c1-9(2)10-3-5-11-12(6-4-10)14-8-7-13-11/h3-6,9,13H,7-8H2,1-2H3
InChIKeyNSMPVZFCYNMLAW-UHFFFAOYSA-N
XLogP2.07
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine?
The IUPAC name of 7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine (CID 45115730) is 7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine.
What is the SMILES notation for 7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine?
The canonical SMILES for 7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine is CC(C)C1=CC=C2NCCN=C2C=C1.
What is the InChIKey of 7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine?
The InChIKey is NSMPVZFCYNMLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-9(2)10-3-5-11-12(6-4-10)14-8-7-13-11/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of 7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine?
7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine has a molecular weight of 188.27 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyrazine is sourced from PubChem (CID 45115730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).