4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxamide

C14H13BrN2O3 — CID 17408692

IUPAC4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H13BrN2O3/c1-17-8-9(15)6-11(17)14(18)16-10-2-3-12-13(7-10)20-5-4-19-12/h2-3,6-8H,4-5H2,1H3,(H,16,18)
InChIKeyKGUKXLQEFIUSQG-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.81
Rot. Bonds2

About 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxamide

4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxamide (PubChem CID 17408692) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxamide
PubChem CID17408692
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H13BrN2O3/c1-17-8-9(15)6-11(17)14(18)16-10-2-3-12-13(7-10)20-5-4-19-12/h2-3,6-8H,4-5H2,1H3,(H,16,18)
InChIKeyKGUKXLQEFIUSQG-UHFFFAOYSA-N
XLogP2.81
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxamide (CID 17408692) is 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxamide is Cn1cc(Br)cc1C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxamide?
The InChIKey is KGUKXLQEFIUSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-17-8-9(15)6-11(17)14(18)16-10-2-3-12-13(7-10)20-5-4-19-12/h2-3,6-8H,4-5H2,1H3,(H,16,18).
What are the key properties of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxamide?
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxamide has a molecular weight of 337.17 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 17408692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).