N-(furan-2-ylmethyl)-4,6,9-triaza-1-azoniatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-8-amine

C12H12N5O+ — CID 682821

IUPACN-(furan-2-ylmethyl)-4,6,9-triaza-1-azoniatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-8-amine
SMILESc1coc(CNc2nc[n+]3c4c2ncn4CC3)c1
InChIInChI=1S/C12H11N5O/c1-2-9(18-5-1)6-13-11-10-12-16(7-14-10)3-4-17(12)8-15-11/h1-2,5,7-8H,3-4,6H2/p+1
InChIKeyCMRZPCFQWWXGHV-UHFFFAOYSA-O
MW242.26 g/mol
LogP0.94
Rot. Bonds3

About N-(furan-2-ylmethyl)-4,6,9-triaza-1-azoniatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-8-amine

N-(furan-2-ylmethyl)-4,6,9-triaza-1-azoniatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-8-amine (PubChem CID 682821) has the molecular formula C12H12N5O+ and a molecular weight of 242.26 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4,6,9-triaza-1-azoniatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-8-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4,6,9-triaza-1-azoniatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-8-amine
PubChem CID682821
Molecular FormulaC12H12N5O+
Molecular Weight242.26 g/mol
Exact Mass242.10
IUPAC NameN-(furan-2-ylmethyl)-4,6,9-triaza-1-azoniatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-8-amine
SMILESc1coc(CNc2nc[n+]3c4c2ncn4CC3)c1
InChIInChI=1S/C12H11N5O/c1-2-9(18-5-1)6-13-11-10-12-16(7-14-10)3-4-17(12)8-15-11/h1-2,5,7-8H,3-4,6H2/p+1
InChIKeyCMRZPCFQWWXGHV-UHFFFAOYSA-O
XLogP0.94
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4,6,9-triaza-1-azoniatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-8-amine?
The IUPAC name of N-(furan-2-ylmethyl)-4,6,9-triaza-1-azoniatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-8-amine (CID 682821) is N-(furan-2-ylmethyl)-4,6,9-triaza-1-azoniatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-8-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-4,6,9-triaza-1-azoniatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-8-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-4,6,9-triaza-1-azoniatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-8-amine is c1coc(CNc2nc[n+]3c4c2ncn4CC3)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-4,6,9-triaza-1-azoniatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-8-amine?
The InChIKey is CMRZPCFQWWXGHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11N5O/c1-2-9(18-5-1)6-13-11-10-12-16(7-14-10)3-4-17(12)8-15-11/h1-2,5,7-8H,3-4,6H2/p+1.
What are the key properties of N-(furan-2-ylmethyl)-4,6,9-triaza-1-azoniatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-8-amine?
N-(furan-2-ylmethyl)-4,6,9-triaza-1-azoniatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-8-amine has a molecular weight of 242.26 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4,6,9-triaza-1-azoniatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-8-amine is sourced from PubChem (CID 682821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).