2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)indolizine-1-carboxylic acid

C17H12BrNO4 — CID 3566249

IUPAC2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)indolizine-1-carboxylic acid
SMILESO=C(O)c1c(-c2cc3c(cc2Br)OCCO3)cn2ccccc12
InChIInChI=1S/C17H12BrNO4/c18-12-8-15-14(22-5-6-23-15)7-10(12)11-9-19-4-2-1-3-13(19)16(11)17(20)21/h1-4,7-9H,5-6H2,(H,20,21)
InChIKeyOBZJQCLFMCSCHH-UHFFFAOYSA-N
MW374.19 g/mol
LogP3.84
Rot. Bonds2

About 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)indolizine-1-carboxylic acid

2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)indolizine-1-carboxylic acid (PubChem CID 3566249) has the molecular formula C17H12BrNO4 and a molecular weight of 374.19 g/mol. Its IUPAC name is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)indolizine-1-carboxylic acid.

Molecular Properties

Compound Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)indolizine-1-carboxylic acid
PubChem CID3566249
Molecular FormulaC17H12BrNO4
Molecular Weight374.19 g/mol
Exact Mass372.99
IUPAC Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)indolizine-1-carboxylic acid
SMILESO=C(O)c1c(-c2cc3c(cc2Br)OCCO3)cn2ccccc12
InChIInChI=1S/C17H12BrNO4/c18-12-8-15-14(22-5-6-23-15)7-10(12)11-9-19-4-2-1-3-13(19)16(11)17(20)21/h1-4,7-9H,5-6H2,(H,20,21)
InChIKeyOBZJQCLFMCSCHH-UHFFFAOYSA-N
XLogP3.84
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)indolizine-1-carboxylic acid?
The IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)indolizine-1-carboxylic acid (CID 3566249) is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)indolizine-1-carboxylic acid.
What is the SMILES notation for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)indolizine-1-carboxylic acid?
The canonical SMILES for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)indolizine-1-carboxylic acid is O=C(O)c1c(-c2cc3c(cc2Br)OCCO3)cn2ccccc12.
What is the InChIKey of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)indolizine-1-carboxylic acid?
The InChIKey is OBZJQCLFMCSCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4/c18-12-8-15-14(22-5-6-23-15)7-10(12)11-9-19-4-2-1-3-13(19)16(11)17(20)21/h1-4,7-9H,5-6H2,(H,20,21).
What are the key properties of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)indolizine-1-carboxylic acid?
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)indolizine-1-carboxylic acid has a molecular weight of 374.19 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)indolizine-1-carboxylic acid is sourced from PubChem (CID 3566249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).