(1R,6R)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine;hydrochloride

C9H15ClN2 — CID 70189911

IUPAC(1R,6R)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine;hydrochloride
SMILESC=CC1[C@H]2C(C)CC(N)=N[C@H]12.Cl
InChIInChI=1S/C9H14N2.ClH/c1-3-6-8-5(2)4-7(10)11-9(6)8;/h3,5-6,8-9H,1,4H2,2H3,(H2,10,11);1H/t5?,6?,8-,9-;/m1./s1
InChIKeyQFKJGSMEELZRAU-ZVAXFUHMSA-N
MW186.69 g/mol
LogP1.61
Rot. Bonds1

About (1R,6R)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine;hydrochloride

(1R,6R)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine;hydrochloride (PubChem CID 70189911) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is (1R,6R)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine;hydrochloride.

Molecular Properties

Compound Name(1R,6R)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine;hydrochloride
PubChem CID70189911
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name(1R,6R)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine;hydrochloride
SMILESC=CC1[C@H]2C(C)CC(N)=N[C@H]12.Cl
InChIInChI=1S/C9H14N2.ClH/c1-3-6-8-5(2)4-7(10)11-9(6)8;/h3,5-6,8-9H,1,4H2,2H3,(H2,10,11);1H/t5?,6?,8-,9-;/m1./s1
InChIKeyQFKJGSMEELZRAU-ZVAXFUHMSA-N
XLogP1.61
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine;hydrochloride?
The IUPAC name of (1R,6R)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine;hydrochloride (CID 70189911) is (1R,6R)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine;hydrochloride.
What is the SMILES notation for (1R,6R)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine;hydrochloride?
The canonical SMILES for (1R,6R)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine;hydrochloride is C=CC1[C@H]2C(C)CC(N)=N[C@H]12.Cl.
What is the InChIKey of (1R,6R)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine;hydrochloride?
The InChIKey is QFKJGSMEELZRAU-ZVAXFUHMSA-N. The full InChI is InChI=1S/C9H14N2.ClH/c1-3-6-8-5(2)4-7(10)11-9(6)8;/h3,5-6,8-9H,1,4H2,2H3,(H2,10,11);1H/t5?,6?,8-,9-;/m1./s1.
What are the key properties of (1R,6R)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine;hydrochloride?
(1R,6R)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine;hydrochloride has a molecular weight of 186.69 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine;hydrochloride is sourced from PubChem (CID 70189911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).