2-acetyl-3-(2,1,3-benzoxadiazol-4-yl)-5-chloropent-2-enoic acid

C13H11ClN2O4 — CID 70042723

IUPAC2-acetyl-3-(2,1,3-benzoxadiazol-4-yl)-5-chloropent-2-enoic acid
SMILESCC(=O)C(C(=O)O)=C(CCCl)c1cccc2nonc12
InChIInChI=1S/C13H11ClN2O4/c1-7(17)11(13(18)19)8(5-6-14)9-3-2-4-10-12(9)16-20-15-10/h2-4H,5-6H2,1H3,(H,18,19)
InChIKeyGHMPXNBHSDIDGC-UHFFFAOYSA-N
MW294.69 g/mol
LogP2.28
Rot. Bonds5

About 2-acetyl-3-(2,1,3-benzoxadiazol-4-yl)-5-chloropent-2-enoic acid

2-acetyl-3-(2,1,3-benzoxadiazol-4-yl)-5-chloropent-2-enoic acid (PubChem CID 70042723) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 2-acetyl-3-(2,1,3-benzoxadiazol-4-yl)-5-chloropent-2-enoic acid.

Molecular Properties

Compound Name2-acetyl-3-(2,1,3-benzoxadiazol-4-yl)-5-chloropent-2-enoic acid
PubChem CID70042723
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name2-acetyl-3-(2,1,3-benzoxadiazol-4-yl)-5-chloropent-2-enoic acid
SMILESCC(=O)C(C(=O)O)=C(CCCl)c1cccc2nonc12
InChIInChI=1S/C13H11ClN2O4/c1-7(17)11(13(18)19)8(5-6-14)9-3-2-4-10-12(9)16-20-15-10/h2-4H,5-6H2,1H3,(H,18,19)
InChIKeyGHMPXNBHSDIDGC-UHFFFAOYSA-N
XLogP2.28
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
CID 134990580
(cis/trans)-2-(4-Benzofurazanylmethylene)-3-oxo-butanoicAcid(Methyl-d3)Ester
CID 11608462
methyl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
CID 18605187
(2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid
CID 19769667
2-Acetyl-3-benzofurazan-4-yl-acrylic acid methyl ester
CID 53433213
2-(2,1,3-Benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid
CID 54034814
2-[(2,1,3-Benzoxadiazol-4-yl)methylene]-3-oxobutanoic acid, 1-methylethyl ester
CID 57086861
(E)-3-(2,1,3-benzoxadiazol-4-yl)prop-2-enoic acid
CID 69538412
3-(2,1,3-Benzoxadiazol-4-yl)prop-2-enoic acid
CID 69538416
(2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid
CID 69713964
2-Chloroethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
CID 70407884
Methyl 2-[(2,1,3-benzoxadiazol-5-yl)methylidene]-3-oxobutanoate
CID 85186504

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-(2,1,3-benzoxadiazol-4-yl)-5-chloropent-2-enoic acid?
The IUPAC name of 2-acetyl-3-(2,1,3-benzoxadiazol-4-yl)-5-chloropent-2-enoic acid (CID 70042723) is 2-acetyl-3-(2,1,3-benzoxadiazol-4-yl)-5-chloropent-2-enoic acid.
What is the SMILES notation for 2-acetyl-3-(2,1,3-benzoxadiazol-4-yl)-5-chloropent-2-enoic acid?
The canonical SMILES for 2-acetyl-3-(2,1,3-benzoxadiazol-4-yl)-5-chloropent-2-enoic acid is CC(=O)C(C(=O)O)=C(CCCl)c1cccc2nonc12.
What is the InChIKey of 2-acetyl-3-(2,1,3-benzoxadiazol-4-yl)-5-chloropent-2-enoic acid?
The InChIKey is GHMPXNBHSDIDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-7(17)11(13(18)19)8(5-6-14)9-3-2-4-10-12(9)16-20-15-10/h2-4H,5-6H2,1H3,(H,18,19).
What are the key properties of 2-acetyl-3-(2,1,3-benzoxadiazol-4-yl)-5-chloropent-2-enoic acid?
2-acetyl-3-(2,1,3-benzoxadiazol-4-yl)-5-chloropent-2-enoic acid has a molecular weight of 294.69 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-(2,1,3-benzoxadiazol-4-yl)-5-chloropent-2-enoic acid is sourced from PubChem (CID 70042723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).