5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid

C14H13NO4 — CID 82089762

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H13NO4/c1-15-10(3-4-11(15)14(16)17)9-2-5-12-13(8-9)19-7-6-18-12/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyRGOJCIDPXKLBJS-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.16
Rot. Bonds2

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 82089762) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid
PubChem CID82089762
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H13NO4/c1-15-10(3-4-11(15)14(16)17)9-2-5-12-13(8-9)19-7-6-18-12/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyRGOJCIDPXKLBJS-UHFFFAOYSA-N
XLogP2.16
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carboxylic acid
CID 82099838
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde
CID 82517559
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone
CID 82132469
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid
CID 82308463
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxamide
CID 3845012
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid
CID 91871967
acetic acid;2,3-dihydro-1,4-benzodioxin-6-ol
CID 71404632
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid
CID 82295006
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxylic acid
CID 82089170
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid
CID 83971336

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid (CID 82089762) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid is Cn1c(C(=O)O)ccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is RGOJCIDPXKLBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-15-10(3-4-11(15)14(16)17)9-2-5-12-13(8-9)19-7-6-18-12/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 82089762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).