2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid

C12H9NO4 — CID 20986608

IUPAC2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
SMILESN#CC(=Cc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C12H9NO4/c13-7-9(12(14)15)5-8-1-2-10-11(6-8)17-4-3-16-10/h1-2,5-6H,3-4H2,(H,14,15)
InChIKeyQQRAZHFOFXVHPR-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.45
Rot. Bonds2

About 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid

2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid (PubChem CID 20986608) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
PubChem CID20986608
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
SMILESN#CC(=Cc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C12H9NO4/c13-7-9(12(14)15)5-8-1-2-10-11(6-8)17-4-3-16-10/h1-2,5-6H,3-4H2,(H,14,15)
InChIKeyQQRAZHFOFXVHPR-UHFFFAOYSA-N
XLogP1.45
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylprop-2-enamide
CID 2688837
ethyl (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6515924
4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
CID 2118965
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 2378066
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 6286554
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylprop-2-enamide
CID 2544818
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)prop-2-enamide
CID 2713584
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 4809597
N-(3-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7044224
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214107
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid (CID 20986608) is 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid is N#CC(=Cc1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid?
The InChIKey is QQRAZHFOFXVHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c13-7-9(12(14)15)5-8-1-2-10-11(6-8)17-4-3-16-10/h1-2,5-6H,3-4H2,(H,14,15).
What are the key properties of 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid?
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid has a molecular weight of 231.21 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid is sourced from PubChem (CID 20986608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).