5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid

C14H11NO5 — CID 171871244

IUPAC5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid
SMILESN#CC(O)C(O)c1ccc(-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C14H11NO5/c15-7-10(16)13(17)9-3-1-8(2-4-9)11-5-6-12(20-11)14(18)19/h1-6,10,13,16-17H,(H,18,19)
InChIKeyWUWUVRLGGLNRCF-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.56
Rot. Bonds4

About 5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid

5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid (PubChem CID 171871244) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is 5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid
PubChem CID171871244
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid
SMILESN#CC(O)C(O)c1ccc(-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C14H11NO5/c15-7-10(16)13(17)9-3-1-8(2-4-9)11-5-6-12(20-11)14(18)19/h1-6,10,13,16-17H,(H,18,19)
InChIKeyWUWUVRLGGLNRCF-UHFFFAOYSA-N
XLogP1.56
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid
CID 170818849
5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid
CID 171865067
5-(4-butan-2-ylphenyl)furan-2-carboxylic acid
CID 63423966
cyclopenta[b]pyran-2-carboxylic acid
CID 141029031
5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid
CID 170800668
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile
CID 171870155
5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid
CID 58985443
5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 91688533
5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
CID 921170
5-[4-(1-methylcyclopropyl)phenyl]furan-2-carboxylic acid
CID 152990404
5-(4-cyanophenyl)furan-2-carbohydrazide
CID 91684313

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid (CID 171871244) is 5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid is N#CC(O)C(O)c1ccc(-c2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid?
The InChIKey is WUWUVRLGGLNRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5/c15-7-10(16)13(17)9-3-1-8(2-4-9)11-5-6-12(20-11)14(18)19/h1-6,10,13,16-17H,(H,18,19).
What are the key properties of 5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid?
5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid has a molecular weight of 273.24 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 171871244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).