(E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid

C12H11NO5 — CID 143383491

IUPAC(E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid
SMILES[H]/N=C(C(\C(=O)O)=C(\C)O)/c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11NO5/c1-6(14)10(12(15)16)11(13)7-2-3-8-9(4-7)18-5-17-8/h2-4,13-14H,5H2,1H3,(H,15,16)/b10-6+,13-11-
InChIKeyZHBLHAOBLUMDBG-MVEXZXKGSA-N
MW249.22 g/mol
LogP1.70
Rot. Bonds3

About (E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid

(E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid (PubChem CID 143383491) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid
PubChem CID143383491
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name(E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid
SMILES[H]/N=C(C(\C(=O)O)=C(\C)O)/c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11NO5/c1-6(14)10(12(15)16)11(13)7-2-3-8-9(4-7)18-5-17-8/h2-4,13-14H,5H2,1H3,(H,15,16)/b10-6+,13-11-
InChIKeyZHBLHAOBLUMDBG-MVEXZXKGSA-N
XLogP1.70
TPSA99.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
CID 59303845
CID 59303845
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine
CID 149036550
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950751
4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
CID 43090104
[(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate
CID 15399367
3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 82348771
1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid?
The IUPAC name of (E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid (CID 143383491) is (E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid.
What is the SMILES notation for (E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid?
The canonical SMILES for (E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid is [H]/N=C(C(\C(=O)O)=C(\C)O)/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid?
The InChIKey is ZHBLHAOBLUMDBG-MVEXZXKGSA-N. The full InChI is InChI=1S/C12H11NO5/c1-6(14)10(12(15)16)11(13)7-2-3-8-9(4-7)18-5-17-8/h2-4,13-14H,5H2,1H3,(H,15,16)/b10-6+,13-11-.
What are the key properties of (E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid?
(E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid has a molecular weight of 249.22 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid is sourced from PubChem (CID 143383491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).