(1S,9S,13R)-5-chlorotricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-13-amine

C13H14ClN — CID 133082268

IUPAC(1S,9S,13R)-5-chlorotricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-13-amine
SMILESN[C@@H]1[C@@H]2C=CC[C@H]1c1ccc(Cl)cc1C2
InChIInChI=1S/C13H14ClN/c14-10-4-5-11-9(7-10)6-8-2-1-3-12(11)13(8)15/h1-2,4-5,7-8,12-13H,3,6,15H2/t8-,12+,13-/m1/s1
InChIKeyOQLNPMOPMXMVAH-OXHMUOHRSA-N
MW219.71 g/mol
LogP2.88
Rot. Bonds

About (1S,9S,13R)-5-chlorotricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-13-amine

(1S,9S,13R)-5-chlorotricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-13-amine (PubChem CID 133082268) has the molecular formula C13H14ClN and a molecular weight of 219.71 g/mol. Its IUPAC name is (1S,9S,13R)-5-chlorotricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-13-amine.

Molecular Properties

Compound Name(1S,9S,13R)-5-chlorotricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-13-amine
PubChem CID133082268
Molecular FormulaC13H14ClN
Molecular Weight219.71 g/mol
Exact Mass219.08
IUPAC Name(1S,9S,13R)-5-chlorotricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-13-amine
SMILESN[C@@H]1[C@@H]2C=CC[C@H]1c1ccc(Cl)cc1C2
InChIInChI=1S/C13H14ClN/c14-10-4-5-11-9(7-10)6-8-2-1-3-12(11)13(8)15/h1-2,4-5,7-8,12-13H,3,6,15H2/t8-,12+,13-/m1/s1
InChIKeyOQLNPMOPMXMVAH-OXHMUOHRSA-N
XLogP2.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1S,9S,13R)-5-chlorotricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-13-amine?
The IUPAC name of (1S,9S,13R)-5-chlorotricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-13-amine (CID 133082268) is (1S,9S,13R)-5-chlorotricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-13-amine.
What is the SMILES notation for (1S,9S,13R)-5-chlorotricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-13-amine?
The canonical SMILES for (1S,9S,13R)-5-chlorotricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-13-amine is N[C@@H]1[C@@H]2C=CC[C@H]1c1ccc(Cl)cc1C2.
What is the InChIKey of (1S,9S,13R)-5-chlorotricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-13-amine?
The InChIKey is OQLNPMOPMXMVAH-OXHMUOHRSA-N. The full InChI is InChI=1S/C13H14ClN/c14-10-4-5-11-9(7-10)6-8-2-1-3-12(11)13(8)15/h1-2,4-5,7-8,12-13H,3,6,15H2/t8-,12+,13-/m1/s1.
What are the key properties of (1S,9S,13R)-5-chlorotricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-13-amine?
(1S,9S,13R)-5-chlorotricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-13-amine has a molecular weight of 219.71 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13R)-5-chlorotricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-13-amine is sourced from PubChem (CID 133082268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).