4-methyl-1,4-diazatricyclo[4.2.0.02,8]octane

C7H12N2 — CID 89047572

IUPAC4-methyl-1,4-diazatricyclo[4.2.0.02,8]octane
SMILESCN1CC2CC3C(C1)N23
InChIInChI=1S/C7H12N2/c1-8-3-5-2-6-7(4-8)9(5)6/h5-7H,2-4H2,1H3
InChIKeyBNEMRBQEXOVMQK-UHFFFAOYSA-N
MW124.19 g/mol
LogP-0.24
Rot. Bonds

About 4-methyl-1,4-diazatricyclo[4.2.0.02,8]octane

4-methyl-1,4-diazatricyclo[4.2.0.02,8]octane (PubChem CID 89047572) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 4-methyl-1,4-diazatricyclo[4.2.0.02,8]octane.

Molecular Properties

Compound Name4-methyl-1,4-diazatricyclo[4.2.0.02,8]octane
PubChem CID89047572
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name4-methyl-1,4-diazatricyclo[4.2.0.02,8]octane
SMILESCN1CC2CC3C(C1)N23
InChIInChI=1S/C7H12N2/c1-8-3-5-2-6-7(4-8)9(5)6/h5-7H,2-4H2,1H3
InChIKeyBNEMRBQEXOVMQK-UHFFFAOYSA-N
XLogP-0.24
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,4-diazatricyclo[4.2.0.02,8]octane?
The IUPAC name of 4-methyl-1,4-diazatricyclo[4.2.0.02,8]octane (CID 89047572) is 4-methyl-1,4-diazatricyclo[4.2.0.02,8]octane.
What is the SMILES notation for 4-methyl-1,4-diazatricyclo[4.2.0.02,8]octane?
The canonical SMILES for 4-methyl-1,4-diazatricyclo[4.2.0.02,8]octane is CN1CC2CC3C(C1)N23.
What is the InChIKey of 4-methyl-1,4-diazatricyclo[4.2.0.02,8]octane?
The InChIKey is BNEMRBQEXOVMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-8-3-5-2-6-7(4-8)9(5)6/h5-7H,2-4H2,1H3.
What are the key properties of 4-methyl-1,4-diazatricyclo[4.2.0.02,8]octane?
4-methyl-1,4-diazatricyclo[4.2.0.02,8]octane has a molecular weight of 124.19 g/mol, XLogP of -0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,4-diazatricyclo[4.2.0.02,8]octane is sourced from PubChem (CID 89047572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).