2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine

C9H9N3 — CID 45078016

IUPAC2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine
SMILESNc1nc2cccc3c2n1CC3
InChIInChI=1S/C9H9N3/c10-9-11-7-3-1-2-6-4-5-12(9)8(6)7/h1-3H,4-5H2,(H2,10,11)
InChIKeySAYKDQZMKCQNMQ-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.17
Rot. Bonds

About 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine

2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine (PubChem CID 45078016) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine.

Molecular Properties

Compound Name2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine
PubChem CID45078016
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine
SMILESNc1nc2cccc3c2n1CC3
InChIInChI=1S/C9H9N3/c10-9-11-7-3-1-2-6-4-5-12(9)8(6)7/h1-3H,4-5H2,(H2,10,11)
InChIKeySAYKDQZMKCQNMQ-UHFFFAOYSA-N
XLogP1.17
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine?
The IUPAC name of 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine (CID 45078016) is 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine.
What is the SMILES notation for 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine?
The canonical SMILES for 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine is Nc1nc2cccc3c2n1CC3.
What is the InChIKey of 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine?
The InChIKey is SAYKDQZMKCQNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c10-9-11-7-3-1-2-6-4-5-12(9)8(6)7/h1-3H,4-5H2,(H2,10,11).
What are the key properties of 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine?
2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine has a molecular weight of 159.19 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-amine is sourced from PubChem (CID 45078016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).