1-[4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone

C14H21NO3 — CID 90976462

IUPAC1-[4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(Cn2c(O)cc(C)c2O)CC1
InChIInChI=1S/C14H21NO3/c1-9-7-13(17)15(14(9)18)8-11-3-5-12(6-4-11)10(2)16/h7,11-12,17-18H,3-6,8H2,1-2H3
InChIKeyXTAJJSLRLHAYBD-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.60
Rot. Bonds3

About 1-[4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone

1-[4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone (PubChem CID 90976462) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone
PubChem CID90976462
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-[4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(Cn2c(O)cc(C)c2O)CC1
InChIInChI=1S/C14H21NO3/c1-9-7-13(17)15(14(9)18)8-11-3-5-12(6-4-11)10(2)16/h7,11-12,17-18H,3-6,8H2,1-2H3
InChIKeyXTAJJSLRLHAYBD-UHFFFAOYSA-N
XLogP2.60
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-Dihydroxypyrrol-1-yl)-3-methylhexane-2,5-dione
CID 53780640
4-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carbaldehyde
CID 53862832
3-Methyl-1-octylpyrrole-2,5-diol
CID 53873295
4-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53921834
2-[4-(2,5-Dihydroxypyrrol-1-yl)butyl]tetradecanoic acid
CID 53923891
2-[4-(2,5-Dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride
CID 54124815
3-Methyl-1-nonylpyrrole-2,5-diol
CID 54259677
1-[4-(2,5-Dihydroxy-3-methylpyrrol-1-yl)cyclohexyl]ethanone
CID 54385143
1-(2,5-Dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione
CID 54468001
7-(2,5-Dihydroxy-3-methylpyrrol-1-yl)heptan-2-one
CID 90762593
4-(2,5-Dihydroxypyrrol-1-yl)cyclohexane-1-carbaldehyde
CID 90771562
1-Hexyl-3-methylpyrrole-2,5-diol
CID 90777271

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone?
The IUPAC name of 1-[4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone (CID 90976462) is 1-[4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone?
The canonical SMILES for 1-[4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone is CC(=O)C1CCC(Cn2c(O)cc(C)c2O)CC1.
What is the InChIKey of 1-[4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone?
The InChIKey is XTAJJSLRLHAYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-7-13(17)15(14(9)18)8-11-3-5-12(6-4-11)10(2)16/h7,11-12,17-18H,3-6,8H2,1-2H3.
What are the key properties of 1-[4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone?
1-[4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone has a molecular weight of 251.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone is sourced from PubChem (CID 90976462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).