3-isocyano-8-methyl-8-azabicyclo[3.2.1]oct-2-ene

C9H12N2 — CID 20708718

IUPAC3-isocyano-8-methyl-8-azabicyclo[3.2.1]oct-2-ene
SMILES[C-]#[N+]C1=CC2CCC(C1)N2C
InChIInChI=1S/C9H12N2/c1-10-7-5-8-3-4-9(6-7)11(8)2/h5,8-9H,3-4,6H2,2H3
InChIKeySMNVELSFLYFTEW-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.66
Rot. Bonds

About 3-isocyano-8-methyl-8-azabicyclo[3.2.1]oct-2-ene

3-isocyano-8-methyl-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 20708718) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 3-isocyano-8-methyl-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name3-isocyano-8-methyl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID20708718
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name3-isocyano-8-methyl-8-azabicyclo[3.2.1]oct-2-ene
SMILES[C-]#[N+]C1=CC2CCC(C1)N2C
InChIInChI=1S/C9H12N2/c1-10-7-5-8-3-4-9(6-7)11(8)2/h5,8-9H,3-4,6H2,2H3
InChIKeySMNVELSFLYFTEW-UHFFFAOYSA-N
XLogP1.66
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-8-methyl-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 3-isocyano-8-methyl-8-azabicyclo[3.2.1]oct-2-ene (CID 20708718) is 3-isocyano-8-methyl-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 3-isocyano-8-methyl-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 3-isocyano-8-methyl-8-azabicyclo[3.2.1]oct-2-ene is [C-]#[N+]C1=CC2CCC(C1)N2C.
What is the InChIKey of 3-isocyano-8-methyl-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is SMNVELSFLYFTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-10-7-5-8-3-4-9(6-7)11(8)2/h5,8-9H,3-4,6H2,2H3.
What are the key properties of 3-isocyano-8-methyl-8-azabicyclo[3.2.1]oct-2-ene?
3-isocyano-8-methyl-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 148.21 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-8-methyl-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 20708718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).