3-(4-aminophenyl)-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine

C12H10N2O2 — CID 139603991

IUPAC3-(4-aminophenyl)-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine
SMILESNc1ccc(-c2cc3c(N)c(c2)OO3)cc1
InChIInChI=1S/C12H10N2O2/c13-9-3-1-7(2-4-9)8-5-10-12(14)11(6-8)16-15-10/h1-6H,13-14H2
InChIKeyKKNWKEAFFGEGTF-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.20
Rot. Bonds1

About 3-(4-aminophenyl)-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine

3-(4-aminophenyl)-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine (PubChem CID 139603991) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-(4-aminophenyl)-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine.

Molecular Properties

Compound Name3-(4-aminophenyl)-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine
PubChem CID139603991
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name3-(4-aminophenyl)-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine
SMILESNc1ccc(-c2cc3c(N)c(c2)OO3)cc1
InChIInChI=1S/C12H10N2O2/c13-9-3-1-7(2-4-9)8-5-10-12(14)11(6-8)16-15-10/h1-6H,13-14H2
InChIKeyKKNWKEAFFGEGTF-UHFFFAOYSA-N
XLogP2.20
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine?
The IUPAC name of 3-(4-aminophenyl)-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine (CID 139603991) is 3-(4-aminophenyl)-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine.
What is the SMILES notation for 3-(4-aminophenyl)-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine?
The canonical SMILES for 3-(4-aminophenyl)-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine is Nc1ccc(-c2cc3c(N)c(c2)OO3)cc1.
What is the InChIKey of 3-(4-aminophenyl)-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine?
The InChIKey is KKNWKEAFFGEGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c13-9-3-1-7(2-4-9)8-5-10-12(14)11(6-8)16-15-10/h1-6H,13-14H2.
What are the key properties of 3-(4-aminophenyl)-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine?
3-(4-aminophenyl)-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine has a molecular weight of 214.22 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine is sourced from PubChem (CID 139603991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).