2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid

C15H13NO4 — CID 43625930

IUPAC2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid
SMILESCc1oc(CN2Cc3ccccc3C2=O)cc1C(=O)O
InChIInChI=1S/C15H13NO4/c1-9-13(15(18)19)6-11(20-9)8-16-7-10-4-2-3-5-12(10)14(16)17/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyFSLOGDDYKGCBKP-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.44
Rot. Bonds3

About 2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid

2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid (PubChem CID 43625930) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid
PubChem CID43625930
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid
SMILESCc1oc(CN2Cc3ccccc3C2=O)cc1C(=O)O
InChIInChI=1S/C15H13NO4/c1-9-13(15(18)19)6-11(20-9)8-16-7-10-4-2-3-5-12(10)14(16)17/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyFSLOGDDYKGCBKP-UHFFFAOYSA-N
XLogP2.44
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid (CID 43625930) is 2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid is Cc1oc(CN2Cc3ccccc3C2=O)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid?
The InChIKey is FSLOGDDYKGCBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-9-13(15(18)19)6-11(20-9)8-16-7-10-4-2-3-5-12(10)14(16)17/h2-6H,7-8H2,1H3,(H,18,19).
What are the key properties of 2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid?
2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43625930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).