N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide

C12H14N2O4 — CID 170830168

IUPACN-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1ccc(O)c(C#N)c1
InChIInChI=1S/C12H14N2O4/c1-7(15)14-6-11(17)12(18)8-2-3-10(16)9(4-8)5-13/h2-4,11-12,16-18H,6H2,1H3,(H,14,15)
InChIKeyRCFVIIHBTSZIBD-UHFFFAOYSA-N
MW250.25 g/mol
LogP-0.21
Rot. Bonds4

About N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide

N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide (PubChem CID 170830168) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
PubChem CID170830168
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC NameN-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1ccc(O)c(C#N)c1
InChIInChI=1S/C12H14N2O4/c1-7(15)14-6-11(17)12(18)8-2-3-10(16)9(4-8)5-13/h2-4,11-12,16-18H,6H2,1H3,(H,14,15)
InChIKeyRCFVIIHBTSZIBD-UHFFFAOYSA-N
XLogP-0.21
TPSA113.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-cyano-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830549
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492
4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid
CID 170829918
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide
CID 170829578
N-[3-(4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829554
N-[3-(3-bromo-4-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831130
N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829480
N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830453
N-[3-(3-acetyl-4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830543
benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888535
N-[2,3-dihydroxy-3-(2-oxo-1H-pyridin-4-yl)propyl]acetamide
CID 170829568
N-[2,3-dihydroxy-3-[3-(hydroxymethyl)phenyl]propyl]acetamide
CID 170829679

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide (CID 170830168) is N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide is CC(=O)NCC(O)C(O)c1ccc(O)c(C#N)c1.
What is the InChIKey of N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide?
The InChIKey is RCFVIIHBTSZIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7(15)14-6-11(17)12(18)8-2-3-10(16)9(4-8)5-13/h2-4,11-12,16-18H,6H2,1H3,(H,14,15).
What are the key properties of N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide?
N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide has a molecular weight of 250.25 g/mol, XLogP of -0.21, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 170830168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).