2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid

C12H11NO5 — CID 723289

IUPAC2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
SMILESCC(=O)NC(=Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C12H11NO5/c1-7(14)13-9(12(15)16)4-8-2-3-10-11(5-8)18-6-17-10/h2-5H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyQTNHDDAPMUJZSZ-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.98
Rot. Bonds3

About 2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid

2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid (PubChem CID 723289) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
PubChem CID723289
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
SMILESCC(=O)NC(=Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C12H11NO5/c1-7(14)13-9(12(15)16)4-8-2-3-10-11(5-8)18-6-17-10/h2-5H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyQTNHDDAPMUJZSZ-UHFFFAOYSA-N
XLogP0.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.98
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

(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
(E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 68608570
(2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 6999415
(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid
CID 5399941
(E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide
CID 92913861
(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
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid
CID 2908663
(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
CID 143300593
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid (CID 723289) is 2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid is CC(=O)NC(=Cc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid?
The InChIKey is QTNHDDAPMUJZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-7(14)13-9(12(15)16)4-8-2-3-10-11(5-8)18-6-17-10/h2-5H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid?
2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid has a molecular weight of 249.22 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 723289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).