2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid

C17H10N2O7 — CID 57325007

IUPAC2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid
SMILESO=C(O)C(=C(C(=O)O)c1ccc2nonc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H10N2O7/c20-16(21)14(8-1-3-10-11(5-8)19-26-18-10)15(17(22)23)9-2-4-12-13(6-9)25-7-24-12/h1-6H,7H2,(H,20,21)(H,22,23)
InChIKeyLHZVYYBFBTXXON-UHFFFAOYSA-N
MW354.27 g/mol
LogP2.03
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid

2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid (PubChem CID 57325007) has the molecular formula C17H10N2O7 and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid
PubChem CID57325007
Molecular FormulaC17H10N2O7
Molecular Weight354.27 g/mol
Exact Mass354.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid
SMILESO=C(O)C(=C(C(=O)O)c1ccc2nonc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H10N2O7/c20-16(21)14(8-1-3-10-11(5-8)19-26-18-10)15(17(22)23)9-2-4-12-13(6-9)25-7-24-12/h1-6H,7H2,(H,20,21)(H,22,23)
InChIKeyLHZVYYBFBTXXON-UHFFFAOYSA-N
XLogP2.03
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid
CID 10502742
2,1,3-benzoxadiazole-5-carboxamide
CID 22335030
CID 59303845
CID 59303845
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid
CID 57020558
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid
CID 57153525
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
(Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 10503929
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 56995470
(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid
CID 10173856
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 57271280

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid (CID 57325007) is 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid is O=C(O)C(=C(C(=O)O)c1ccc2nonc2c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid?
The InChIKey is LHZVYYBFBTXXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O7/c20-16(21)14(8-1-3-10-11(5-8)19-26-18-10)15(17(22)23)9-2-4-12-13(6-9)25-7-24-12/h1-6H,7H2,(H,20,21)(H,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid?
2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid has a molecular weight of 354.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid is sourced from PubChem (CID 57325007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).