4-(furan-2-yl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-7-amine

C12H11N5O — CID 3082810

IUPAC4-(furan-2-yl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-7-amine
SMILESNc1nc2c(c3nc(-c4ccco4)nn13)CCC2
InChIInChI=1S/C12H11N5O/c13-12-14-8-4-1-3-7(8)11-15-10(16-17(11)12)9-5-2-6-18-9/h2,5-6H,1,3-4H2,(H2,13,14)
InChIKeyXCXUDZMZHGNHKF-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.46
Rot. Bonds1

About 4-(furan-2-yl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-7-amine

4-(furan-2-yl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-7-amine (PubChem CID 3082810) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-(furan-2-yl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-7-amine.

Molecular Properties

Compound Name4-(furan-2-yl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-7-amine
PubChem CID3082810
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name4-(furan-2-yl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-7-amine
SMILESNc1nc2c(c3nc(-c4ccco4)nn13)CCC2
InChIInChI=1S/C12H11N5O/c13-12-14-8-4-1-3-7(8)11-15-10(16-17(11)12)9-5-2-6-18-9/h2,5-6H,1,3-4H2,(H2,13,14)
InChIKeyXCXUDZMZHGNHKF-UHFFFAOYSA-N
XLogP1.46
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-7-amine?
The IUPAC name of 4-(furan-2-yl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-7-amine (CID 3082810) is 4-(furan-2-yl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-7-amine.
What is the SMILES notation for 4-(furan-2-yl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-7-amine?
The canonical SMILES for 4-(furan-2-yl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-7-amine is Nc1nc2c(c3nc(-c4ccco4)nn13)CCC2.
What is the InChIKey of 4-(furan-2-yl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-7-amine?
The InChIKey is XCXUDZMZHGNHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c13-12-14-8-4-1-3-7(8)11-15-10(16-17(11)12)9-5-2-6-18-9/h2,5-6H,1,3-4H2,(H2,13,14).
What are the key properties of 4-(furan-2-yl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-7-amine?
4-(furan-2-yl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-7-amine has a molecular weight of 241.25 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-7-amine is sourced from PubChem (CID 3082810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).