N-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide

C17H12BrNO4 — CID 2470869

IUPACN-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccc(Br)cc12
InChIInChI=1S/C17H12BrNO4/c1-9-12-6-10(18)2-4-13(12)23-16(9)17(20)19-11-3-5-14-15(7-11)22-8-21-14/h2-7H,8H2,1H3,(H,19,20)
InChIKeyUDHKAHONUCRVKQ-UHFFFAOYSA-N
MW374.19 g/mol
LogP4.48
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 2470869) has the molecular formula C17H12BrNO4 and a molecular weight of 374.19 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
PubChem CID2470869
Molecular FormulaC17H12BrNO4
Molecular Weight374.19 g/mol
Exact Mass372.99
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccc(Br)cc12
InChIInChI=1S/C17H12BrNO4/c1-9-12-6-10(18)2-4-13(12)23-16(9)17(20)19-11-3-5-14-15(7-11)22-8-21-14/h2-7H,8H2,1H3,(H,19,20)
InChIKeyUDHKAHONUCRVKQ-UHFFFAOYSA-N
XLogP4.48
TPSA60.70 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 ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 2115784
5-bromo-3-methyl-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 2107465
5-bromo-N-(4-ethoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 3601277
5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide
CID 39727003
5-bromo-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 2469337
5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 36663983
5-bromo-N-(4-methoxy-3-sulfamoylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 26921628
5-bromo-N-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 155942919
N-(1,3-benzodioxol-5-yl)-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 22553080
5-bromo-3-methyl-N-(1-methylpyrazol-3-yl)-1-benzofuran-2-carboxamide
CID 17420094
N-(1,3-benzodioxol-5-yl)-3,5-dibromobenzamide
CID 107980044
N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide
CID 78987803

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide (CID 2470869) is N-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccc(Br)cc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is UDHKAHONUCRVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4/c1-9-12-6-10(18)2-4-13(12)23-16(9)17(20)19-11-3-5-14-15(7-11)22-8-21-14/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 374.19 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2470869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).