5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide

C14H16BrNO5 — CID 107847340

IUPAC5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(CO)(CO)CO)oc2ccc(Br)cc12
InChIInChI=1S/C14H16BrNO5/c1-8-10-4-9(15)2-3-11(10)21-12(8)13(20)16-14(5-17,6-18)7-19/h2-4,17-19H,5-7H2,1H3,(H,16,20)
InChIKeyJCGHUHQCRRCRDJ-UHFFFAOYSA-N
MW358.19 g/mol
LogP0.95
Rot. Bonds5

About 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide

5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 107847340) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID107847340
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(CO)(CO)CO)oc2ccc(Br)cc12
InChIInChI=1S/C14H16BrNO5/c1-8-10-4-9(15)2-3-11(10)21-12(8)13(20)16-14(5-17,6-18)7-19/h2-4,17-19H,5-7H2,1H3,(H,16,20)
InChIKeyJCGHUHQCRRCRDJ-UHFFFAOYSA-N
XLogP0.95
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 62521908
N-(1-amino-2,3-dimethylbutan-2-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 119606119
5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 79246940
(2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 107822156
5-bromo-3-methyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 852717
5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 18286511
5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 103767302
N-(4-acetylphenyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 2115784
5-bromo-3-methyl-N-(4-methylcyclohexyl)-1-benzofuran-2-carboxamide
CID 3947407
5-bromo-N-(4-ethoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 3601277
5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
CID 35181529
5-bromo-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 2469337

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide (CID 107847340) is 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(CO)(CO)CO)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is JCGHUHQCRRCRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-8-10-4-9(15)2-3-11(10)21-12(8)13(20)16-14(5-17,6-18)7-19/h2-4,17-19H,5-7H2,1H3,(H,16,20).
What are the key properties of 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 358.19 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 107847340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).