N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide

C13H17NO3 — CID 170829578

IUPACN-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1ccc2c(c1)CC2
InChIInChI=1S/C13H17NO3/c1-8(15)14-7-12(16)13(17)11-5-3-9-2-4-10(9)6-11/h3,5-6,12-13,16-17H,2,4,7H2,1H3,(H,14,15)
InChIKeyXKKUMOUXPCVRFU-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.32
Rot. Bonds4

About N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide

N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide (PubChem CID 170829578) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide
PubChem CID170829578
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1ccc2c(c1)CC2
InChIInChI=1S/C13H17NO3/c1-8(15)14-7-12(16)13(17)11-5-3-9-2-4-10(9)6-11/h3,5-6,12-13,16-17H,2,4,7H2,1H3,(H,14,15)
InChIKeyXKKUMOUXPCVRFU-UHFFFAOYSA-N
XLogP0.32
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 82116189
N-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propyl]acetamide
CID 170830289
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821454
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
4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid
CID 170829918
N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830168
N-[2,3-dihydroxy-3-[3-(hydroxymethyl)phenyl]propyl]acetamide
CID 170829679
N-[2,3-dihydroxy-3-(2-oxo-1H-pyridin-4-yl)propyl]acetamide
CID 170829568

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide (CID 170829578) is N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide is CC(=O)NCC(O)C(O)c1ccc2c(c1)CC2.
What is the InChIKey of N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide?
The InChIKey is XKKUMOUXPCVRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(15)14-7-12(16)13(17)11-5-3-9-2-4-10(9)6-11/h3,5-6,12-13,16-17H,2,4,7H2,1H3,(H,14,15).
What are the key properties of N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide?
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide has a molecular weight of 235.28 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 170829578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).