1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one

C17H13NO5 — CID 154605356

IUPAC1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESNc1cc2c(cc1C(=O)C=Cc1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C17H13NO5/c18-12-7-17-16(22-9-23-17)6-11(12)13(19)3-1-10-2-4-14-15(5-10)21-8-20-14/h1-7H,8-9,18H2
InChIKeyLICSTVQJOLSZLL-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.62
Rot. Bonds3

About 1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one

1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 154605356) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID154605356
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESNc1cc2c(cc1C(=O)C=Cc1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C17H13NO5/c18-12-7-17-16(22-9-23-17)6-11(12)13(19)3-1-10-2-4-14-15(5-10)21-8-20-14/h1-7H,8-9,18H2
InChIKeyLICSTVQJOLSZLL-UHFFFAOYSA-N
XLogP2.62
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 102388472
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
3-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 70155296
3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 2781212
3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8895066
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
(E)-3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 6212271
3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 4785911
(E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6148859

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 154605356) is 1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one is Nc1cc2c(cc1C(=O)C=Cc1ccc3c(c1)OCO3)OCO2.
What is the InChIKey of 1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is LICSTVQJOLSZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c18-12-7-17-16(22-9-23-17)6-11(12)13(19)3-1-10-2-4-14-15(5-10)21-8-20-14/h1-7H,8-9,18H2.
What are the key properties of 1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one has a molecular weight of 311.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 154605356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).