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

C16H11NO5 — CID 142651080

IUPAC7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one
SMILESNc1ccc2c(=O)c(O)c(-c3ccc4c(c3)OCO4)oc2c1
InChIInChI=1S/C16H11NO5/c17-9-2-3-10-12(6-9)22-16(15(19)14(10)18)8-1-4-11-13(5-8)21-7-20-11/h1-6,19H,7,17H2
InChIKeyCAULOQWPWQJGCU-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.48
Rot. Bonds1

About 7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one

7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one (PubChem CID 142651080) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one.

Molecular Properties

Compound Name7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one
PubChem CID142651080
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one
SMILESNc1ccc2c(=O)c(O)c(-c3ccc4c(c3)OCO4)oc2c1
InChIInChI=1S/C16H11NO5/c17-9-2-3-10-12(6-9)22-16(15(19)14(10)18)8-1-4-11-13(5-8)21-7-20-11/h1-6,19H,7,17H2
InChIKeyCAULOQWPWQJGCU-UHFFFAOYSA-N
XLogP2.48
TPSA94.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one
CID 142651076
3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one
CID 86100284
methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate
CID 13375743
2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one
CID 18372889
1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea
CID 18372844
3,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;methane
CID 157253645
2-(1,3-benzodioxol-5-yl)-3-benzoylchromen-4-one
CID 14385989
3,6-diaminoxanthen-9-one
CID 12508641
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine
CID 23758006
2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one
CID 5466137
2-(3,4-dihydroxyphenyl)-3-hydroxy-7-nitrosochromen-4-one
CID 137100206

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one?
The IUPAC name of 7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one (CID 142651080) is 7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one.
What is the SMILES notation for 7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one?
The canonical SMILES for 7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one is Nc1ccc2c(=O)c(O)c(-c3ccc4c(c3)OCO4)oc2c1.
What is the InChIKey of 7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one?
The InChIKey is CAULOQWPWQJGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c17-9-2-3-10-12(6-9)22-16(15(19)14(10)18)8-1-4-11-13(5-8)21-7-20-11/h1-6,19H,7,17H2.
What are the key properties of 7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one?
7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one has a molecular weight of 297.27 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one is sourced from PubChem (CID 142651080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).