(1R,4S)-spiro[bicyclo[2.2.1]heptane-3,4'-cyclopentene]-2-imine

C11H15N — CID 164833717

IUPAC(1R,4S)-spiro[bicyclo[2.2.1]heptane-3,4'-cyclopentene]-2-imine
SMILES[H]/N=C1\[C@@H]2CC[C@@H](C2)C12CC=CC2
InChIInChI=1S/C11H15N/c12-10-8-3-4-9(7-8)11(10)5-1-2-6-11/h1-2,8-9,12H,3-7H2/b12-10+/t8-,9+/m1/s1
InChIKeySWQRPKGFFGQFMD-AITUUCJRSA-N
MW161.25 g/mol
LogP2.77
Rot. Bonds

About (1R,4S)-spiro[bicyclo[2.2.1]heptane-3,4'-cyclopentene]-2-imine

(1R,4S)-spiro[bicyclo[2.2.1]heptane-3,4'-cyclopentene]-2-imine (PubChem CID 164833717) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is (1R,4S)-spiro[bicyclo[2.2.1]heptane-3,4'-cyclopentene]-2-imine.

Molecular Properties

Compound Name(1R,4S)-spiro[bicyclo[2.2.1]heptane-3,4'-cyclopentene]-2-imine
PubChem CID164833717
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name(1R,4S)-spiro[bicyclo[2.2.1]heptane-3,4'-cyclopentene]-2-imine
SMILES[H]/N=C1\[C@@H]2CC[C@@H](C2)C12CC=CC2
InChIInChI=1S/C11H15N/c12-10-8-3-4-9(7-8)11(10)5-1-2-6-11/h1-2,8-9,12H,3-7H2/b12-10+/t8-,9+/m1/s1
InChIKeySWQRPKGFFGQFMD-AITUUCJRSA-N
XLogP2.77
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-spiro[bicyclo[2.2.1]heptane-3,4'-cyclopentene]-2-imine?
The IUPAC name of (1R,4S)-spiro[bicyclo[2.2.1]heptane-3,4'-cyclopentene]-2-imine (CID 164833717) is (1R,4S)-spiro[bicyclo[2.2.1]heptane-3,4'-cyclopentene]-2-imine.
What is the SMILES notation for (1R,4S)-spiro[bicyclo[2.2.1]heptane-3,4'-cyclopentene]-2-imine?
The canonical SMILES for (1R,4S)-spiro[bicyclo[2.2.1]heptane-3,4'-cyclopentene]-2-imine is [H]/N=C1\[C@@H]2CC[C@@H](C2)C12CC=CC2.
What is the InChIKey of (1R,4S)-spiro[bicyclo[2.2.1]heptane-3,4'-cyclopentene]-2-imine?
The InChIKey is SWQRPKGFFGQFMD-AITUUCJRSA-N. The full InChI is InChI=1S/C11H15N/c12-10-8-3-4-9(7-8)11(10)5-1-2-6-11/h1-2,8-9,12H,3-7H2/b12-10+/t8-,9+/m1/s1.
What are the key properties of (1R,4S)-spiro[bicyclo[2.2.1]heptane-3,4'-cyclopentene]-2-imine?
(1R,4S)-spiro[bicyclo[2.2.1]heptane-3,4'-cyclopentene]-2-imine has a molecular weight of 161.25 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-spiro[bicyclo[2.2.1]heptane-3,4'-cyclopentene]-2-imine is sourced from PubChem (CID 164833717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).