N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide

C12H16BrNO4 — CID 170831287

IUPACN-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
SMILESCOc1ccc(Br)c(C(O)C(O)CNC(C)=O)c1
InChIInChI=1S/C12H16BrNO4/c1-7(15)14-6-11(16)12(17)9-5-8(18-2)3-4-10(9)13/h3-5,11-12,16-17H,6H2,1-2H3,(H,14,15)
InChIKeyPSUPSTCRFWOZAV-UHFFFAOYSA-N
MW318.17 g/mol
LogP0.99
Rot. Bonds5

About N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide

N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide (PubChem CID 170831287) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
PubChem CID170831287
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC NameN-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
SMILESCOc1ccc(Br)c(C(O)C(O)CNC(C)=O)c1
InChIInChI=1S/C12H16BrNO4/c1-7(15)14-6-11(16)12(17)9-5-8(18-2)3-4-10(9)13/h3-5,11-12,16-17H,6H2,1-2H3,(H,14,15)
InChIKeyPSUPSTCRFWOZAV-UHFFFAOYSA-N
XLogP0.99
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830174
N-[3-(2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829935
N-[3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831363
N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831307
S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823163
3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol
CID 171861209
3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropanamide
CID 171869396
N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831371
benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857152
N-[2-(2-bromo-5-methoxyphenyl)ethyl]acetamide
CID 12626088
2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 69148385
(2S)-2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 131437530

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide (CID 170831287) is N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide is COc1ccc(Br)c(C(O)C(O)CNC(C)=O)c1.
What is the InChIKey of N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide?
The InChIKey is PSUPSTCRFWOZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-7(15)14-6-11(16)12(17)9-5-8(18-2)3-4-10(9)13/h3-5,11-12,16-17H,6H2,1-2H3,(H,14,15).
What are the key properties of N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide?
N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide has a molecular weight of 318.17 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 170831287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).