2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid

C16H8N2O5 — CID 2869887

IUPAC2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid
SMILESN#CC(=Cc1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1)C(=O)O
InChIInChI=1S/C16H8N2O5/c17-7-9(16(21)22)5-10-2-4-13(23-10)8-1-3-11-12(6-8)15(20)18-14(11)19/h1-6H,(H,21,22)(H,18,19,20)
InChIKeyDSCBFSRNWMVRMF-UHFFFAOYSA-N
MW308.25 g/mol
LogP1.82
Rot. Bonds3

About 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid

2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid (PubChem CID 2869887) has the molecular formula C16H8N2O5 and a molecular weight of 308.25 g/mol. Its IUPAC name is 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid
PubChem CID2869887
Molecular FormulaC16H8N2O5
Molecular Weight308.25 g/mol
Exact Mass308.04
IUPAC Name2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid
SMILESN#CC(=Cc1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1)C(=O)O
InChIInChI=1S/C16H8N2O5/c17-7-9(16(21)22)5-10-2-4-13(23-10)8-1-3-11-12(6-8)15(20)18-14(11)19/h1-6H,(H,21,22)(H,18,19,20)
InChIKeyDSCBFSRNWMVRMF-UHFFFAOYSA-N
XLogP1.82
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 3594860
ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate
CID 727336
(E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid
CID 50884174
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 787027
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enenitrile
CID 2869837
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 726345
(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 50885519
2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 21234250
5-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]isoindole-1,3-dione
CID 1270528
(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50887478
3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 2866324
(E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid
CID 102524659

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid (CID 2869887) is 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid is N#CC(=Cc1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1)C(=O)O.
What is the InChIKey of 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid?
The InChIKey is DSCBFSRNWMVRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O5/c17-7-9(16(21)22)5-10-2-4-13(23-10)8-1-3-11-12(6-8)15(20)18-14(11)19/h1-6H,(H,21,22)(H,18,19,20).
What are the key properties of 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid?
2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid has a molecular weight of 308.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 2869887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).