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

C16H11NO4 — CID 86100284

IUPAC3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one
SMILESNc1c(-c2ccc3c(c2)OCO3)oc2ccccc2c1=O
InChIInChI=1S/C16H11NO4/c17-14-15(18)10-3-1-2-4-11(10)21-16(14)9-5-6-12-13(7-9)20-8-19-12/h1-7H,8,17H2
InChIKeyIRQQZIDACLQWDY-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.77
Rot. Bonds1

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

3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one (PubChem CID 86100284) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one.

Molecular Properties

Compound Name3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one
PubChem CID86100284
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one
SMILESNc1c(-c2ccc3c(c2)OCO3)oc2ccccc2c1=O
InChIInChI=1S/C16H11NO4/c17-14-15(18)10-3-1-2-4-11(10)21-16(14)9-5-6-12-13(7-9)20-8-19-12/h1-7H,8,17H2
InChIKeyIRQQZIDACLQWDY-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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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-benzoylchromen-4-one
CID 14385989
3-amino-2-(4-aminophenyl)chromen-4-one
CID 10562758
[2-(1,3-benzodioxol-5-yl)-1-benzofuran-3-yl]methanol
CID 11380149
7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one
CID 142651080
2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one
CID 127252711
3-(cyclohexylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one
CID 13349163
7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one
CID 142651076
3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one
CID 24818813
2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one
CID 18372889
N-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide
CID 4909608
2-(1,3-benzodioxol-5-yl)-1H-quinolin-4-one
CID 10901503
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
CID 125427913

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one?
The IUPAC name of 3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one (CID 86100284) is 3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one.
What is the SMILES notation for 3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one?
The canonical SMILES for 3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one is Nc1c(-c2ccc3c(c2)OCO3)oc2ccccc2c1=O.
What is the InChIKey of 3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one?
The InChIKey is IRQQZIDACLQWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c17-14-15(18)10-3-1-2-4-11(10)21-16(14)9-5-6-12-13(7-9)20-8-19-12/h1-7H,8,17H2.
What are the key properties of 3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one?
3-amino-2-(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 3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one is sourced from PubChem (CID 86100284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).