2-(3-methylfuran-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid

C15H13NO4 — CID 103997302

IUPAC2-(3-methylfuran-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCc1ccoc1C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C15H13NO4/c1-9-4-5-20-13(9)14(17)16-7-11-3-2-10(15(18)19)6-12(11)8-16/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyBFYOVPWFSKLIIE-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.44
Rot. Bonds2

About 2-(3-methylfuran-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(3-methylfuran-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103997302) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-(3-methylfuran-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylfuran-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103997302
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-(3-methylfuran-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCc1ccoc1C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C15H13NO4/c1-9-4-5-20-13(9)14(17)16-7-11-3-2-10(15(18)19)6-12(11)8-16/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyBFYOVPWFSKLIIE-UHFFFAOYSA-N
XLogP2.44
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(3-methylfuran-2-yl)methanone
CID 18108226
2-(1,2-oxazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997286
2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997138
[4-(3-methylfuran-2-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 47024563
2-(5-methylpyrazine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997269
2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103019250
2-(2,3-dimethylquinoxaline-6-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 146095795
2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997156
[(3S,5R)-3,5-dimethylpiperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 94182752
2-(2-methyloxolane-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997295
[4-(3-aminophenyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 43461716
2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997209

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylfuran-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(3-methylfuran-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 103997302) is 2-(3-methylfuran-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methylfuran-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(3-methylfuran-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid is Cc1ccoc1C(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(3-methylfuran-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is BFYOVPWFSKLIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-9-4-5-20-13(9)14(17)16-7-11-3-2-10(15(18)19)6-12(11)8-16/h2-6H,7-8H2,1H3,(H,18,19).
What are the key properties of 2-(3-methylfuran-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(3-methylfuran-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylfuran-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103997302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).