9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-5-amine

C10H10N2O — CID 123430222

IUPAC9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-5-amine
SMILESNc1ccc2c3c1ccn3CCO2
InChIInChI=1S/C10H10N2O/c11-8-1-2-9-10-7(8)3-4-12(10)5-6-13-9/h1-4H,5-6,11H2
InChIKeyFKKVKORHTPOMHP-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.62
Rot. Bonds

About 9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-5-amine

9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-5-amine (PubChem CID 123430222) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-5-amine.

Molecular Properties

Compound Name9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-5-amine
PubChem CID123430222
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-5-amine
SMILESNc1ccc2c3c1ccn3CCO2
InChIInChI=1S/C10H10N2O/c11-8-1-2-9-10-7(8)3-4-12(10)5-6-13-9/h1-4H,5-6,11H2
InChIKeyFKKVKORHTPOMHP-UHFFFAOYSA-N
XLogP1.62
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-5-amine?
The IUPAC name of 9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-5-amine (CID 123430222) is 9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-5-amine.
What is the SMILES notation for 9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-5-amine?
The canonical SMILES for 9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-5-amine is Nc1ccc2c3c1ccn3CCO2.
What is the InChIKey of 9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-5-amine?
The InChIKey is FKKVKORHTPOMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c11-8-1-2-9-10-7(8)3-4-12(10)5-6-13-9/h1-4H,5-6,11H2.
What are the key properties of 9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-5-amine?
9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-5-amine has a molecular weight of 174.20 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-5-amine is sourced from PubChem (CID 123430222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).