7-(1-carboxyethyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid

C12H13NO8 — CID 68690199

IUPAC7-(1-carboxyethyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid
SMILESCC(C(=O)O)n1c(C(=O)O)c2c(c1C(=O)O)OCCCO2
InChIInChI=1S/C12H13NO8/c1-5(10(14)15)13-6(11(16)17)8-9(7(13)12(18)19)21-4-2-3-20-8/h5H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyFDYKQAKBMHXJKL-UHFFFAOYSA-N
MW299.24 g/mol
LogP0.69
Rot. Bonds4

About 7-(1-carboxyethyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid

7-(1-carboxyethyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid (PubChem CID 68690199) has the molecular formula C12H13NO8 and a molecular weight of 299.24 g/mol. Its IUPAC name is 7-(1-carboxyethyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid.

Molecular Properties

Compound Name7-(1-carboxyethyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid
PubChem CID68690199
Molecular FormulaC12H13NO8
Molecular Weight299.24 g/mol
Exact Mass299.06
IUPAC Name7-(1-carboxyethyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid
SMILESCC(C(=O)O)n1c(C(=O)O)c2c(c1C(=O)O)OCCCO2
InChIInChI=1S/C12H13NO8/c1-5(10(14)15)13-6(11(16)17)8-9(7(13)12(18)19)21-4-2-3-20-8/h5H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyFDYKQAKBMHXJKL-UHFFFAOYSA-N
XLogP0.69
TPSA135.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1-carboxyethyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid?
The IUPAC name of 7-(1-carboxyethyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid (CID 68690199) is 7-(1-carboxyethyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid.
What is the SMILES notation for 7-(1-carboxyethyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid?
The canonical SMILES for 7-(1-carboxyethyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid is CC(C(=O)O)n1c(C(=O)O)c2c(c1C(=O)O)OCCCO2.
What is the InChIKey of 7-(1-carboxyethyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid?
The InChIKey is FDYKQAKBMHXJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO8/c1-5(10(14)15)13-6(11(16)17)8-9(7(13)12(18)19)21-4-2-3-20-8/h5H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 7-(1-carboxyethyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid?
7-(1-carboxyethyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid has a molecular weight of 299.24 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-carboxyethyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid is sourced from PubChem (CID 68690199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).