3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid

C14H13NO4 — CID 79325530

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]ccc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H13NO4/c16-14(17)13-10(4-5-15-13)9-2-3-11-12(8-9)19-7-1-6-18-11/h2-5,8,15H,1,6-7H2,(H,16,17)
InChIKeyOTHHXHYMLFHJOU-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.54
Rot. Bonds2

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 79325530) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID79325530
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]ccc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H13NO4/c16-14(17)13-10(4-5-15-13)9-2-3-11-12(8-9)19-7-1-6-18-11/h2-5,8,15H,1,6-7H2,(H,16,17)
InChIKeyOTHHXHYMLFHJOU-UHFFFAOYSA-N
XLogP2.54
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid
CID 63798374
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid
CID 82295006
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82124091
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
CID 28948711
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-carboxylic acid
CID 94700016
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2-carboxylic acid
CID 79566785
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one
CID 112558898
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid
CID 167810610
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
4-(3,4-dihydro-2H-chromen-6-yl)-1H-imidazole-5-carboxylic acid
CID 82478349
6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid
CID 129225366
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 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid (CID 79325530) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid is O=C(O)c1[nH]ccc1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is OTHHXHYMLFHJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c16-14(17)13-10(4-5-15-13)9-2-3-11-12(8-9)19-7-1-6-18-11/h2-5,8,15H,1,6-7H2,(H,16,17).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 79325530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).