2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid

C14H9NO5 — CID 887709

IUPAC2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C14H9NO5/c16-12-10-4-3-8(14(18)19)6-11(10)13(17)15(12)7-9-2-1-5-20-9/h1-6H,7H2,(H,18,19)
InChIKeyVALJDQQNBSEPEW-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.77
Rot. Bonds3

About 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 887709) has the molecular formula C14H9NO5 and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID887709
Molecular FormulaC14H9NO5
Molecular Weight271.23 g/mol
Exact Mass271.05
IUPAC Name2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C14H9NO5/c16-12-10-4-3-8(14(18)19)6-11(10)13(17)15(12)7-9-2-1-5-20-9/h1-6H,7H2,(H,18,19)
InChIKeyVALJDQQNBSEPEW-UHFFFAOYSA-N
XLogP1.77
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 839536
N-cyclohexyl-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 2452442
1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511063
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491106
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
(2-ethoxy-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 27041622
N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 17296237
(2,3,4,5,6-pentafluorophenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511203
N-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide
CID 56531073
5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione
CID 27798954
N-(3,4-difluorophenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 26364452
2-(furan-2-ylmethyl)-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide
CID 31302519

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 887709) is 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O.
What is the InChIKey of 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is VALJDQQNBSEPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5/c16-12-10-4-3-8(14(18)19)6-11(10)13(17)15(12)7-9-2-1-5-20-9/h1-6H,7H2,(H,18,19).
What are the key properties of 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 271.23 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 887709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).