(1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine

C11H14N2 — CID 129405648

IUPAC(1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine
SMILESNc1cc2c(cc1N)[C@H]1CC[C@H]2C1
InChIInChI=1S/C11H14N2/c12-10-4-8-6-1-2-7(3-6)9(8)5-11(10)13/h4-7H,1-3,12-13H2/t6-,7-/m0/s1
InChIKeyYOZDIIWLNQIOFN-BQBZGAKWSA-N
MW174.25 g/mol
LogP2.22
Rot. Bonds

About (1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine

(1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine (PubChem CID 129405648) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is (1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine.

Molecular Properties

Compound Name(1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine
PubChem CID129405648
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name(1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine
SMILESNc1cc2c(cc1N)[C@H]1CC[C@H]2C1
InChIInChI=1S/C11H14N2/c12-10-4-8-6-1-2-7(3-6)9(8)5-11(10)13/h4-7H,1-3,12-13H2/t6-,7-/m0/s1
InChIKeyYOZDIIWLNQIOFN-BQBZGAKWSA-N
XLogP2.22
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine?
The IUPAC name of (1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine (CID 129405648) is (1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine.
What is the SMILES notation for (1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine?
The canonical SMILES for (1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine is Nc1cc2c(cc1N)[C@H]1CC[C@H]2C1.
What is the InChIKey of (1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine?
The InChIKey is YOZDIIWLNQIOFN-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H14N2/c12-10-4-8-6-1-2-7(3-6)9(8)5-11(10)13/h4-7H,1-3,12-13H2/t6-,7-/m0/s1.
What are the key properties of (1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine?
(1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine has a molecular weight of 174.25 g/mol, XLogP of 2.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine is sourced from PubChem (CID 129405648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).