7-(4-aminophenyl)-6-methyl-3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-amine

C13H12N2O4S — CID 141272264

IUPAC7-(4-aminophenyl)-6-methyl-3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-amine
SMILESCc1c(-c2ccc(N)cc2)cc2c(N)c1OS(=O)(=O)O2
InChIInChI=1S/C13H12N2O4S/c1-7-10(8-2-4-9(14)5-3-8)6-11-12(15)13(7)19-20(16,17)18-11/h2-6H,14-15H2,1H3
InChIKeyLIYSHFPXCSZTIV-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.84
Rot. Bonds1

About 7-(4-aminophenyl)-6-methyl-3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-amine

7-(4-aminophenyl)-6-methyl-3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-amine (PubChem CID 141272264) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 7-(4-aminophenyl)-6-methyl-3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-amine.

Molecular Properties

Compound Name7-(4-aminophenyl)-6-methyl-3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-amine
PubChem CID141272264
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name7-(4-aminophenyl)-6-methyl-3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-amine
SMILESCc1c(-c2ccc(N)cc2)cc2c(N)c1OS(=O)(=O)O2
InChIInChI=1S/C13H12N2O4S/c1-7-10(8-2-4-9(14)5-3-8)6-11-12(15)13(7)19-20(16,17)18-11/h2-6H,14-15H2,1H3
InChIKeyLIYSHFPXCSZTIV-UHFFFAOYSA-N
XLogP1.84
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-aminophenyl)-6-methyl-3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-amine?
The IUPAC name of 7-(4-aminophenyl)-6-methyl-3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-amine (CID 141272264) is 7-(4-aminophenyl)-6-methyl-3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-amine.
What is the SMILES notation for 7-(4-aminophenyl)-6-methyl-3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-amine?
The canonical SMILES for 7-(4-aminophenyl)-6-methyl-3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-amine is Cc1c(-c2ccc(N)cc2)cc2c(N)c1OS(=O)(=O)O2.
What is the InChIKey of 7-(4-aminophenyl)-6-methyl-3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-amine?
The InChIKey is LIYSHFPXCSZTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-7-10(8-2-4-9(14)5-3-8)6-11-12(15)13(7)19-20(16,17)18-11/h2-6H,14-15H2,1H3.
What are the key properties of 7-(4-aminophenyl)-6-methyl-3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-amine?
7-(4-aminophenyl)-6-methyl-3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-amine has a molecular weight of 292.32 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminophenyl)-6-methyl-3,3-dioxo-2,4-dioxa-3λ6-thiabicyclo[3.3.1]nona-1(9),5,7-trien-9-amine is sourced from PubChem (CID 141272264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).