(1S,2R,5R,6R)-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene

C7H8N2 — CID 11869172

IUPAC(1S,2R,5R,6R)-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1N=N[C@@H]12
InChIInChI=1S/C7H8N2/c1-2-5-3-4(1)6-7(5)9-8-6/h1-2,4-7H,3H2/t4-,5+,6-,7-/m1/s1
InChIKeyUNSPTTVDHBABCW-XZBKPIIZSA-N
MW120.15 g/mol
LogP1.40
Rot. Bonds

About (1S,2R,5R,6R)-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene

(1S,2R,5R,6R)-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene (PubChem CID 11869172) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is (1S,2R,5R,6R)-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene.

Molecular Properties

Compound Name(1S,2R,5R,6R)-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene
PubChem CID11869172
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name(1S,2R,5R,6R)-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1N=N[C@@H]12
InChIInChI=1S/C7H8N2/c1-2-5-3-4(1)6-7(5)9-8-6/h1-2,4-7H,3H2/t4-,5+,6-,7-/m1/s1
InChIKeyUNSPTTVDHBABCW-XZBKPIIZSA-N
XLogP1.40
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.40
H-Bond Donors ≤ 50
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 (1S,2R,5R,6R)-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene?
The IUPAC name of (1S,2R,5R,6R)-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene (CID 11869172) is (1S,2R,5R,6R)-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene.
What is the SMILES notation for (1S,2R,5R,6R)-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene?
The canonical SMILES for (1S,2R,5R,6R)-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene is C1=C[C@H]2C[C@@H]1[C@H]1N=N[C@@H]12.
What is the InChIKey of (1S,2R,5R,6R)-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene?
The InChIKey is UNSPTTVDHBABCW-XZBKPIIZSA-N. The full InChI is InChI=1S/C7H8N2/c1-2-5-3-4(1)6-7(5)9-8-6/h1-2,4-7H,3H2/t4-,5+,6-,7-/m1/s1.
What are the key properties of (1S,2R,5R,6R)-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene?
(1S,2R,5R,6R)-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene has a molecular weight of 120.15 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R)-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene is sourced from PubChem (CID 11869172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).