2-amino-3-(1,3-benzodioxol-5-yl)chromen-4-one

C16H11NO4 — CID 7463379

IUPAC2-amino-3-(1,3-benzodioxol-5-yl)chromen-4-one
SMILESNc1oc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO4/c17-16-14(9-5-6-12-13(7-9)20-8-19-12)15(18)10-3-1-2-4-11(10)21-16/h1-7H,8,17H2
InChIKeyHADLMVUPEVPNHR-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.77
Rot. Bonds1

About 2-amino-3-(1,3-benzodioxol-5-yl)chromen-4-one

2-amino-3-(1,3-benzodioxol-5-yl)chromen-4-one (PubChem CID 7463379) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-amino-3-(1,3-benzodioxol-5-yl)chromen-4-one.

Molecular Properties

Compound Name2-amino-3-(1,3-benzodioxol-5-yl)chromen-4-one
PubChem CID7463379
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name2-amino-3-(1,3-benzodioxol-5-yl)chromen-4-one
SMILESNc1oc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO4/c17-16-14(9-5-6-12-13(7-9)20-8-19-12)15(18)10-3-1-2-4-11(10)21-16/h1-7H,8,17H2
InChIKeyHADLMVUPEVPNHR-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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,3-benzodioxol-5-yl)chromen-4-one?
The IUPAC name of 2-amino-3-(1,3-benzodioxol-5-yl)chromen-4-one (CID 7463379) is 2-amino-3-(1,3-benzodioxol-5-yl)chromen-4-one.
What is the SMILES notation for 2-amino-3-(1,3-benzodioxol-5-yl)chromen-4-one?
The canonical SMILES for 2-amino-3-(1,3-benzodioxol-5-yl)chromen-4-one is Nc1oc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-3-(1,3-benzodioxol-5-yl)chromen-4-one?
The InChIKey is HADLMVUPEVPNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c17-16-14(9-5-6-12-13(7-9)20-8-19-12)15(18)10-3-1-2-4-11(10)21-16/h1-7H,8,17H2.
What are the key properties of 2-amino-3-(1,3-benzodioxol-5-yl)chromen-4-one?
2-amino-3-(1,3-benzodioxol-5-yl)chromen-4-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 2-amino-3-(1,3-benzodioxol-5-yl)chromen-4-one is sourced from PubChem (CID 7463379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).