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

C13H19NO3 — CID 54385143

IUPAC1-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)cyclohexyl]ethanone
SMILESCC(=O)C1CCC(n2c(O)cc(C)c2O)CC1
InChIInChI=1S/C13H19NO3/c1-8-7-12(16)14(13(8)17)11-5-3-10(4-6-11)9(2)15/h7,10-11,16-17H,3-6H2,1-2H3
InChIKeyVCRVBNKDQLVHCL-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.53
Rot. Bonds2

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

1-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)cyclohexyl]ethanone (PubChem CID 54385143) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)cyclohexyl]ethanone
PubChem CID54385143
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)cyclohexyl]ethanone
SMILESCC(=O)C1CCC(n2c(O)cc(C)c2O)CC1
InChIInChI=1S/C13H19NO3/c1-8-7-12(16)14(13(8)17)11-5-3-10(4-6-11)9(2)15/h7,10-11,16-17H,3-6H2,1-2H3
InChIKeyVCRVBNKDQLVHCL-UHFFFAOYSA-N
XLogP2.53
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.53
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
3-Methyl-1-nonylpyrrole-2,5-diol
CID 54259677
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-[4-[(2,5-Dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone
CID 90976462
7-(2,5-Dihydroxypyrrol-1-yl)heptan-2-one
CID 91494577
5-(2,5-Dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one
CID 123146361
12-(2,5-Dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one
CID 123151641
7-(2,5-Dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one
CID 123432510

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)cyclohexyl]ethanone?
The IUPAC name of 1-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)cyclohexyl]ethanone (CID 54385143) is 1-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)cyclohexyl]ethanone?
The canonical SMILES for 1-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)cyclohexyl]ethanone is CC(=O)C1CCC(n2c(O)cc(C)c2O)CC1.
What is the InChIKey of 1-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)cyclohexyl]ethanone?
The InChIKey is VCRVBNKDQLVHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8-7-12(16)14(13(8)17)11-5-3-10(4-6-11)9(2)15/h7,10-11,16-17H,3-6H2,1-2H3.
What are the key properties of 1-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)cyclohexyl]ethanone?
1-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)cyclohexyl]ethanone has a molecular weight of 237.30 g/mol, XLogP of 2.53, 2 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)cyclohexyl]ethanone is sourced from PubChem (CID 54385143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).