3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid

C10H10O4 — CID 138111281

IUPAC3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OCCOC2
InChIInChI=1S/C10H10O4/c11-10(12)7-1-2-8-6-13-3-4-14-9(8)5-7/h1-2,5H,3-4,6H2,(H,11,12)
InChIKeyACNRDLWOAHYKCI-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.29
Rot. Bonds1

About 3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid

3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid (PubChem CID 138111281) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid.

Molecular Properties

Compound Name3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid
PubChem CID138111281
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OCCOC2
InChIInChI=1S/C10H10O4/c11-10(12)7-1-2-8-6-13-3-4-14-9(8)5-7/h1-2,5H,3-4,6H2,(H,11,12)
InChIKeyACNRDLWOAHYKCI-UHFFFAOYSA-N
XLogP1.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid
CID 169006023
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene
CID 176853354
45-methyl-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene-12-carboxylic acid
CID 101272777
14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid
CID 171441561
9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
CID 155992279
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950
1-(3,6,9,12,15,18-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-yl)ethanone
CID 23276908
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440453
2-hydroxy-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 69302175
[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid?
The IUPAC name of 3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid (CID 138111281) is 3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid.
What is the SMILES notation for 3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid?
The canonical SMILES for 3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid is O=C(O)c1ccc2c(c1)OCCOC2.
What is the InChIKey of 3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid?
The InChIKey is ACNRDLWOAHYKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c11-10(12)7-1-2-8-6-13-3-4-14-9(8)5-7/h1-2,5H,3-4,6H2,(H,11,12).
What are the key properties of 3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid?
3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid is sourced from PubChem (CID 138111281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).