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

C9H14N2 — CID 59954910

IUPAC(1R,5S,6S,7S)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine
SMILESC=C[C@@H]1[C@H]2N=C(N)C[C@H](C)[C@@H]12
InChIInChI=1S/C9H14N2/c1-3-6-8-5(2)4-7(10)11-9(6)8/h3,5-6,8-9H,1,4H2,2H3,(H2,10,11)/t5-,6-,8-,9+/m0/s1
InChIKeyJRHSLBDZUPXAII-UXXCCHNYSA-N
MW150.22 g/mol
LogP1.18
Rot. Bonds1

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

(1R,5S,6S,7S)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine (PubChem CID 59954910) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is (1R,5S,6S,7S)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine.

Molecular Properties

Compound Name(1R,5S,6S,7S)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine
PubChem CID59954910
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name(1R,5S,6S,7S)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine
SMILESC=C[C@@H]1[C@H]2N=C(N)C[C@H](C)[C@@H]12
InChIInChI=1S/C9H14N2/c1-3-6-8-5(2)4-7(10)11-9(6)8/h3,5-6,8-9H,1,4H2,2H3,(H2,10,11)/t5-,6-,8-,9+/m0/s1
InChIKeyJRHSLBDZUPXAII-UXXCCHNYSA-N
XLogP1.18
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.18
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,5S,6S,7S)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine?
The IUPAC name of (1R,5S,6S,7S)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine (CID 59954910) is (1R,5S,6S,7S)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine.
What is the SMILES notation for (1R,5S,6S,7S)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine?
The canonical SMILES for (1R,5S,6S,7S)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine is C=C[C@@H]1[C@H]2N=C(N)C[C@H](C)[C@@H]12.
What is the InChIKey of (1R,5S,6S,7S)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine?
The InChIKey is JRHSLBDZUPXAII-UXXCCHNYSA-N. The full InChI is InChI=1S/C9H14N2/c1-3-6-8-5(2)4-7(10)11-9(6)8/h3,5-6,8-9H,1,4H2,2H3,(H2,10,11)/t5-,6-,8-,9+/m0/s1.
What are the key properties of (1R,5S,6S,7S)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine?
(1R,5S,6S,7S)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine has a molecular weight of 150.22 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7S)-7-ethenyl-5-methyl-2-azabicyclo[4.1.0]hept-2-en-3-amine is sourced from PubChem (CID 59954910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).