1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one

C16H15NO3 — CID 150369465

IUPAC1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one
SMILESNc1cc2c(cc1C(=O)C=CC1C=CC=CC1)OCO2
InChIInChI=1S/C16H15NO3/c17-13-9-16-15(19-10-20-16)8-12(13)14(18)7-6-11-4-2-1-3-5-11/h1-4,6-9,11H,5,10,17H2
InChIKeyGXKPJUDCAVWJCM-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.87
Rot. Bonds3

About 1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one

1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one (PubChem CID 150369465) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one
PubChem CID150369465
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one
SMILESNc1cc2c(cc1C(=O)C=CC1C=CC=CC1)OCO2
InChIInChI=1S/C16H15NO3/c17-13-9-16-15(19-10-20-16)8-12(13)14(18)7-6-11-4-2-1-3-5-11/h1-4,6-9,11H,5,10,17H2
InChIKeyGXKPJUDCAVWJCM-UHFFFAOYSA-N
XLogP2.87
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 154605356
(E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 102388472
1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone
CID 139571740
(6-amino-1,3-benzodioxol-5-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 103542769
(E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
CID 146468903
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone
CID 103543333
1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone
CID 11608549
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
6-amino-N-methyl-N-(3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103542861
1,3-benzodioxole-5,6-diamine;dihydrate
CID 175096617
6-amino-N-(1-cyclohexylethyl)-1,3-benzodioxole-5-carboxamide
CID 103543073
(6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 103543301

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one?
The IUPAC name of 1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one (CID 150369465) is 1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one.
What is the SMILES notation for 1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one?
The canonical SMILES for 1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one is Nc1cc2c(cc1C(=O)C=CC1C=CC=CC1)OCO2.
What is the InChIKey of 1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one?
The InChIKey is GXKPJUDCAVWJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c17-13-9-16-15(19-10-20-16)8-12(13)14(18)7-6-11-4-2-1-3-5-11/h1-4,6-9,11H,5,10,17H2.
What are the key properties of 1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one?
1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one has a molecular weight of 269.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one is sourced from PubChem (CID 150369465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).