4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide

C14H13BrN2O3 — CID 75374335

IUPAC4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide
SMILESCNC(=O)c1c[nH]cc1-c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H13BrN2O3/c1-16-14(18)10-7-17-6-9(10)8-4-11(15)13-12(5-8)19-2-3-20-13/h4-7,17H,2-3H2,1H3,(H,16,18)
InChIKeyNCQWFLUTISAWJK-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.58
Rot. Bonds2

About 4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide

4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide (PubChem CID 75374335) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide
PubChem CID75374335
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide
SMILESCNC(=O)c1c[nH]cc1-c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H13BrN2O3/c1-16-14(18)10-7-17-6-9(10)8-4-11(15)13-12(5-8)19-2-3-20-13/h4-7,17H,2-3H2,1H3,(H,16,18)
InChIKeyNCQWFLUTISAWJK-UHFFFAOYSA-N
XLogP2.58
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide (CID 75374335) is 4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide is CNC(=O)c1c[nH]cc1-c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide?
The InChIKey is NCQWFLUTISAWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-16-14(18)10-7-17-6-9(10)8-4-11(15)13-12(5-8)19-2-3-20-13/h4-7,17H,2-3H2,1H3,(H,16,18).
What are the key properties of 4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide?
4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 337.17 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 75374335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).