6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one

C16H11NO4 — CID 82046503

IUPAC6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
SMILESNc1ccc(-c2cc(=O)c3cc4c(cc3o2)OCO4)cc1
InChIInChI=1S/C16H11NO4/c17-10-3-1-9(2-4-10)13-6-12(18)11-5-15-16(20-8-19-15)7-14(11)21-13/h1-7H,8,17H2
InChIKeyYVQRHOLIOFCDJV-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.77
Rot. Bonds1

About 6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one

6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one (PubChem CID 82046503) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one.

Molecular Properties

Compound Name6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
PubChem CID82046503
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
SMILESNc1ccc(-c2cc(=O)c3cc4c(cc3o2)OCO4)cc1
InChIInChI=1S/C16H11NO4/c17-10-3-1-9(2-4-10)13-6-12(18)11-5-15-16(20-8-19-15)7-14(11)21-13/h1-7H,8,17H2
InChIKeyYVQRHOLIOFCDJV-UHFFFAOYSA-N
XLogP2.77
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one?
The IUPAC name of 6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one (CID 82046503) is 6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one.
What is the SMILES notation for 6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one?
The canonical SMILES for 6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one is Nc1ccc(-c2cc(=O)c3cc4c(cc3o2)OCO4)cc1.
What is the InChIKey of 6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one?
The InChIKey is YVQRHOLIOFCDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c17-10-3-1-9(2-4-10)13-6-12(18)11-5-15-16(20-8-19-15)7-14(11)21-13/h1-7H,8,17H2.
What are the key properties of 6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one?
6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one has a molecular weight of 281.27 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one is sourced from PubChem (CID 82046503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).