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

C16H13NO3 — CID 146468903

IUPAC(E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
SMILESNc1cc2c(cc1/C=C/C(=O)c1ccccc1)OCO2
InChIInChI=1S/C16H13NO3/c17-13-9-16-15(19-10-20-16)8-12(13)6-7-14(18)11-4-2-1-3-5-11/h1-9H,10,17H2/b7-6+
InChIKeyUAYBZTKEBRDQIG-VOTSOKGWSA-N
MW267.28 g/mol
LogP2.89
Rot. Bonds3

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

(E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one (PubChem CID 146468903) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is (E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
PubChem CID146468903
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name(E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
SMILESNc1cc2c(cc1/C=C/C(=O)c1ccccc1)OCO2
InChIInChI=1S/C16H13NO3/c17-13-9-16-15(19-10-20-16)8-12(13)6-7-14(18)11-4-2-1-3-5-11/h1-9H,10,17H2/b7-6+
InChIKeyUAYBZTKEBRDQIG-VOTSOKGWSA-N
XLogP2.89
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.89
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

3-(2-amino-4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 174590880
(E)-3-[2-amino-5-(2-phenylethenyl)phenyl]-1-phenylprop-2-en-1-one
CID 175973141
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
3-[2-(aminomethyl)phenyl]-1-phenylprop-2-en-1-one
CID 174792715
3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2880704
3-(4-aminofuran-2-yl)-1-phenylprop-2-en-1-one
CID 71331931
4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 18076906
1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 154605356
(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one
CID 6111236
3-(2-aminophenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 68666739
3-(2-ethenylphenyl)-1-phenylprop-2-en-1-one
CID 68920367
(E)-3-(2-methyltellanylphenyl)-1-phenylprop-2-en-1-one
CID 135051772

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one (CID 146468903) is (E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one is Nc1cc2c(cc1/C=C/C(=O)c1ccccc1)OCO2.
What is the InChIKey of (E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one?
The InChIKey is UAYBZTKEBRDQIG-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H13NO3/c17-13-9-16-15(19-10-20-16)8-12(13)6-7-14(18)11-4-2-1-3-5-11/h1-9H,10,17H2/b7-6+.
What are the key properties of (E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one?
(E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one has a molecular weight of 267.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 146468903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).