ethane;7-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene

C9H15N — CID 90689675

IUPACethane;7-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene
SMILESCC.CN1C2C=CC=CC21
InChIInChI=1S/C7H9N.C2H6/c1-8-6-4-2-3-5-7(6)8;1-2/h2-7H,1H3;1-2H3
InChIKeyRBAZGESRCOCQKW-UHFFFAOYSA-N
MW137.23 g/mol
LogP1.82
Rot. Bonds

About ethane;7-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene

ethane;7-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 90689675) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is ethane;7-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Nameethane;7-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene
PubChem CID90689675
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Nameethane;7-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene
SMILESCC.CN1C2C=CC=CC21
InChIInChI=1S/C7H9N.C2H6/c1-8-6-4-2-3-5-7(6)8;1-2/h2-7H,1H3;1-2H3
InChIKeyRBAZGESRCOCQKW-UHFFFAOYSA-N
XLogP1.82
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 ethane;7-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of ethane;7-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene (CID 90689675) is ethane;7-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for ethane;7-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for ethane;7-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene is CC.CN1C2C=CC=CC21.
What is the InChIKey of ethane;7-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is RBAZGESRCOCQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C2H6/c1-8-6-4-2-3-5-7(6)8;1-2/h2-7H,1H3;1-2H3.
What are the key properties of ethane;7-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene?
ethane;7-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 137.23 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 90689675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).