(E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide

C10H8BrNO3 — CID 170877122

IUPAC(E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide
SMILESNC(=O)/C=C/c1c(Br)ccc2c1OCO2
InChIInChI=1S/C10H8BrNO3/c11-7-2-3-8-10(15-5-14-8)6(7)1-4-9(12)13/h1-4H,5H2,(H2,12,13)/b4-1+
InChIKeyAJBUHAUAHFEHLS-DAFODLJHSA-N
MW270.08 g/mol
LogP1.68
Rot. Bonds2

About (E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide

(E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide (PubChem CID 170877122) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is (E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide
PubChem CID170877122
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name(E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide
SMILESNC(=O)/C=C/c1c(Br)ccc2c1OCO2
InChIInChI=1S/C10H8BrNO3/c11-7-2-3-8-10(15-5-14-8)6(7)1-4-9(12)13/h1-4H,5H2,(H2,12,13)/b4-1+
InChIKeyAJBUHAUAHFEHLS-DAFODLJHSA-N
XLogP1.68
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1,3-benzodioxole-4-carbaldehyde
CID 11031640
(5-bromo-1,3-benzodioxol-4-yl)methanimine
CID 90950974
5-bromo-1,3-benzodioxole-4-carbonyl chloride
CID 23643774
methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate
CID 71605511
(E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide
CID 145174789
ethyl 5-bromo-1,3-benzodioxole-4-carboxylate
CID 131589797
2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one
CID 155541513
[1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate
CID 68548890
3-(3,5-dibromo-4-pyridinyl)prop-2-enamide
CID 169482978
ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate
CID 71605161
[4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone
CID 132965762
(E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid
CID 71605327

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide (CID 170877122) is (E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide is NC(=O)/C=C/c1c(Br)ccc2c1OCO2.
What is the InChIKey of (E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide?
The InChIKey is AJBUHAUAHFEHLS-DAFODLJHSA-N. The full InChI is InChI=1S/C10H8BrNO3/c11-7-2-3-8-10(15-5-14-8)6(7)1-4-9(12)13/h1-4H,5H2,(H2,12,13)/b4-1+.
What are the key properties of (E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide?
(E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide has a molecular weight of 270.08 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide is sourced from PubChem (CID 170877122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).