N-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide

C13H15NO6 — CID 170830804

IUPACN-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1cc2c(cc1C=O)OCO2
InChIInChI=1S/C13H15NO6/c1-7(16)14-4-10(17)13(18)9-3-12-11(19-6-20-12)2-8(9)5-15/h2-3,5,10,13,17-18H,4,6H2,1H3,(H,14,16)
InChIKeySLYUPHICRYABMG-UHFFFAOYSA-N
MW281.26 g/mol
LogP-0.24
Rot. Bonds5

About N-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide

N-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide (PubChem CID 170830804) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is N-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide
PubChem CID170830804
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC NameN-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1cc2c(cc1C=O)OCO2
InChIInChI=1S/C13H15NO6/c1-7(16)14-4-10(17)13(18)9-3-12-11(19-6-20-12)2-8(9)5-15/h2-3,5,10,13,17-18H,4,6H2,1H3,(H,14,16)
InChIKeySLYUPHICRYABMG-UHFFFAOYSA-N
XLogP-0.24
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde
CID 170820622
N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide
CID 170831298
N-[3-(5-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829944
3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid
CID 170824702
9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887379
N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide
CID 170831324
N-[2,3-dihydroxy-3-(2,4,5-trifluorophenyl)propyl]acetamide
CID 170829875
N-[3-(5-fluoro-4-formyl-2-pyridinyl)-2,3-dihydroxypropyl]acetamide
CID 170830162
N-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830411
2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170830367
N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]acetamide
CID 170829588
N-[2,3-dihydroxy-3-[2-(2-oxopropyl)phenyl]propyl]acetamide
CID 170830402

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide (CID 170830804) is N-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide is CC(=O)NCC(O)C(O)c1cc2c(cc1C=O)OCO2.
What is the InChIKey of N-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide?
The InChIKey is SLYUPHICRYABMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-7(16)14-4-10(17)13(18)9-3-12-11(19-6-20-12)2-8(9)5-15/h2-3,5,10,13,17-18H,4,6H2,1H3,(H,14,16).
What are the key properties of N-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide?
N-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide has a molecular weight of 281.26 g/mol, XLogP of -0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 170830804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).