4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid

C17H10ClNO4 — CID 2979575

IUPAC4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid
SMILESN#CC(=Cc1cc2c(cc1Cl)OCO2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H10ClNO4/c18-14-7-16-15(22-9-23-16)6-12(14)5-13(8-19)10-1-3-11(4-2-10)17(20)21/h1-7H,9H2,(H,20,21)
InChIKeyAUIXCIFNYYMRHQ-UHFFFAOYSA-N
MW327.72 g/mol
LogP3.83
Rot. Bonds3

About 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid

4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid (PubChem CID 2979575) has the molecular formula C17H10ClNO4 and a molecular weight of 327.72 g/mol. Its IUPAC name is 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid
PubChem CID2979575
Molecular FormulaC17H10ClNO4
Molecular Weight327.72 g/mol
Exact Mass327.03
IUPAC Name4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid
SMILESN#CC(=Cc1cc2c(cc1Cl)OCO2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H10ClNO4/c18-14-7-16-15(22-9-23-16)6-12(14)5-13(8-19)10-1-3-11(4-2-10)17(20)21/h1-7H,9H2,(H,20,21)
InChIKeyAUIXCIFNYYMRHQ-UHFFFAOYSA-N
XLogP3.83
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.72
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371304
4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate
CID 7030088
(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371449
(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6128855
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 1082604
(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 2247731
(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
CID 6031391
3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
CID 2959134
(E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 6004554
4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
CID 6256221
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 25252439
4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 3555032

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid?
The IUPAC name of 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid (CID 2979575) is 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid.
What is the SMILES notation for 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid?
The canonical SMILES for 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid is N#CC(=Cc1cc2c(cc1Cl)OCO2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid?
The InChIKey is AUIXCIFNYYMRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClNO4/c18-14-7-16-15(22-9-23-16)6-12(14)5-13(8-19)10-1-3-11(4-2-10)17(20)21/h1-7H,9H2,(H,20,21).
What are the key properties of 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid?
4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid has a molecular weight of 327.72 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid is sourced from PubChem (CID 2979575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).