(E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid

C13H13NO5 — CID 68608570

IUPAC(E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C13H13NO5/c1-8(15)14-10(13(16)17)6-9-2-3-11-12(7-9)19-5-4-18-11/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H,16,17)/b10-6+
InChIKeyTVZFTMHODLJINN-UXBLZVDNSA-N
MW263.25 g/mol
LogP1.02
Rot. Bonds3

About (E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid

(E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid (PubChem CID 68608570) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
PubChem CID68608570
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C13H13NO5/c1-8(15)14-10(13(16)17)6-9-2-3-11-12(7-9)19-5-4-18-11/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H,16,17)/b10-6+
InChIKeyTVZFTMHODLJINN-UXBLZVDNSA-N
XLogP1.02
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 723289
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylprop-2-enoic acid
CID 79021502
(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid
CID 5399941
(2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 6999415
(E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide
CID 92913861
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 20986608
(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5399285
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid
CID 2187684
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284695

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid (CID 68608570) is (E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid is CC(=O)N/C(=C/c1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid?
The InChIKey is TVZFTMHODLJINN-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H13NO5/c1-8(15)14-10(13(16)17)6-9-2-3-11-12(7-9)19-5-4-18-11/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H,16,17)/b10-6+.
What are the key properties of (E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid?
(E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid is sourced from PubChem (CID 68608570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).