1-(3-methylpentan-3-yl)pyrrole-2,5-diol

C10H17NO2 — CID 91123399

IUPAC1-(3-methylpentan-3-yl)pyrrole-2,5-diol
SMILESCCC(C)(CC)n1c(O)ccc1O
InChIInChI=1S/C10H17NO2/c1-4-10(3,5-2)11-8(12)6-7-9(11)13/h6-7,12-13H,4-5H2,1-3H3
InChIKeyIXAUKJIBTPHXTP-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.43
Rot. Bonds3

About 1-(3-methylpentan-3-yl)pyrrole-2,5-diol

1-(3-methylpentan-3-yl)pyrrole-2,5-diol (PubChem CID 91123399) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-(3-methylpentan-3-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(3-methylpentan-3-yl)pyrrole-2,5-diol
PubChem CID91123399
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name1-(3-methylpentan-3-yl)pyrrole-2,5-diol
SMILESCCC(C)(CC)n1c(O)ccc1O
InChIInChI=1S/C10H17NO2/c1-4-10(3,5-2)11-8(12)6-7-9(11)13/h6-7,12-13H,4-5H2,1-3H3
InChIKeyIXAUKJIBTPHXTP-UHFFFAOYSA-N
XLogP2.43
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methylpyrrole-2,5-diol
CID 21326740
1-(2,5-Dihydroxypyrrol-1-yl)propan-1-one
CID 53632841
1-Iodopyrrole-2,5-diol
CID 53748320
1-Chloropyrrole-2,5-diol
CID 53783263
1-Hydroxypyrrole-2,5-diol
CID 53887891
1-(Hydroxymethyl)pyrrole-2,5-diol
CID 54060161
1-Ethylpyrrole-2,5-diol
CID 54068298
[(2,5-Dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
CID 54294914
1-Pentylpyrrole-2,5-diol
CID 54382624
1-(2,5-Dihydroxypyrrol-1-yl)ethanone
CID 54531133
3-Ethenyl-1-ethylpyrrole-2,5-diol
CID 91470205
1-Propylsulfanylpyrrole-2,5-diol
CID 124033477

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpentan-3-yl)pyrrole-2,5-diol?
The IUPAC name of 1-(3-methylpentan-3-yl)pyrrole-2,5-diol (CID 91123399) is 1-(3-methylpentan-3-yl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(3-methylpentan-3-yl)pyrrole-2,5-diol?
The canonical SMILES for 1-(3-methylpentan-3-yl)pyrrole-2,5-diol is CCC(C)(CC)n1c(O)ccc1O.
What is the InChIKey of 1-(3-methylpentan-3-yl)pyrrole-2,5-diol?
The InChIKey is IXAUKJIBTPHXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-10(3,5-2)11-8(12)6-7-9(11)13/h6-7,12-13H,4-5H2,1-3H3.
What are the key properties of 1-(3-methylpentan-3-yl)pyrrole-2,5-diol?
1-(3-methylpentan-3-yl)pyrrole-2,5-diol has a molecular weight of 183.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpentan-3-yl)pyrrole-2,5-diol is sourced from PubChem (CID 91123399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).