5-cyano-2-(furan-2-yl)-3-methylbenzoic acid

C13H9NO3 — CID 168528431

IUPAC5-cyano-2-(furan-2-yl)-3-methylbenzoic acid
SMILESCc1cc(C#N)cc(C(=O)O)c1-c1ccco1
InChIInChI=1S/C13H9NO3/c1-8-5-9(7-14)6-10(13(15)16)12(8)11-3-2-4-17-11/h2-6H,1H3,(H,15,16)
InChIKeyJENIRACWMCDUDP-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.82
Rot. Bonds2

About 5-cyano-2-(furan-2-yl)-3-methylbenzoic acid

5-cyano-2-(furan-2-yl)-3-methylbenzoic acid (PubChem CID 168528431) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 5-cyano-2-(furan-2-yl)-3-methylbenzoic acid.

Molecular Properties

Compound Name5-cyano-2-(furan-2-yl)-3-methylbenzoic acid
PubChem CID168528431
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Name5-cyano-2-(furan-2-yl)-3-methylbenzoic acid
SMILESCc1cc(C#N)cc(C(=O)O)c1-c1ccco1
InChIInChI=1S/C13H9NO3/c1-8-5-9(7-14)6-10(13(15)16)12(8)11-3-2-4-17-11/h2-6H,1H3,(H,15,16)
InChIKeyJENIRACWMCDUDP-UHFFFAOYSA-N
XLogP2.82
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-(furan-2-yl)-3-methylbenzoic acid?
The IUPAC name of 5-cyano-2-(furan-2-yl)-3-methylbenzoic acid (CID 168528431) is 5-cyano-2-(furan-2-yl)-3-methylbenzoic acid.
What is the SMILES notation for 5-cyano-2-(furan-2-yl)-3-methylbenzoic acid?
The canonical SMILES for 5-cyano-2-(furan-2-yl)-3-methylbenzoic acid is Cc1cc(C#N)cc(C(=O)O)c1-c1ccco1.
What is the InChIKey of 5-cyano-2-(furan-2-yl)-3-methylbenzoic acid?
The InChIKey is JENIRACWMCDUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c1-8-5-9(7-14)6-10(13(15)16)12(8)11-3-2-4-17-11/h2-6H,1H3,(H,15,16).
What are the key properties of 5-cyano-2-(furan-2-yl)-3-methylbenzoic acid?
5-cyano-2-(furan-2-yl)-3-methylbenzoic acid has a molecular weight of 227.22 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-(furan-2-yl)-3-methylbenzoic acid is sourced from PubChem (CID 168528431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).