(E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide

C12H13NO4 — CID 145174789

IUPAC(E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCOc1cc2c(c(C)c1/C=C/C(N)=O)OCO2
InChIInChI=1S/C12H13NO4/c1-7-8(3-4-11(13)14)9(15-2)5-10-12(7)17-6-16-10/h3-5H,6H2,1-2H3,(H2,13,14)/b4-3+
InChIKeyPRUWULUPFCAVHA-ONEGZZNKSA-N
MW235.24 g/mol
LogP1.23
Rot. Bonds3

About (E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 145174789) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID145174789
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCOc1cc2c(c(C)c1/C=C/C(N)=O)OCO2
InChIInChI=1S/C12H13NO4/c1-7-8(3-4-11(13)14)9(15-2)5-10-12(7)17-6-16-10/h3-5H,6H2,1-2H3,(H2,13,14)/b4-3+
InChIKeyPRUWULUPFCAVHA-ONEGZZNKSA-N
XLogP1.23
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide
CID 170877122
(E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide
CID 122633294
(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
CID 103200055
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448365
6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde
CID 84668516
5-methoxy-4-methyl-1,3-benzodioxole;5-methoxy-6-methyl-1,3-benzodioxole
CID 158028962
(E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 42647939
methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate
CID 68791362

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide (CID 145174789) is (E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide is COc1cc2c(c(C)c1/C=C/C(N)=O)OCO2.
What is the InChIKey of (E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is PRUWULUPFCAVHA-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7-8(3-4-11(13)14)9(15-2)5-10-12(7)17-6-16-10/h3-5H,6H2,1-2H3,(H2,13,14)/b4-3+.
What are the key properties of (E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 235.24 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 145174789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).