3,4-dimethyl-1-propan-2-ylpyrrole-2,5-diol

C9H15NO2 — CID 90692852

IUPAC3,4-dimethyl-1-propan-2-ylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(C(C)C)c1O
InChIInChI=1S/C9H15NO2/c1-5(2)10-8(11)6(3)7(4)9(10)12/h5,11-12H,1-4H3
InChIKeyBXZAPKRKRFNNSQ-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.10
Rot. Bonds1

About 3,4-dimethyl-1-propan-2-ylpyrrole-2,5-diol

3,4-dimethyl-1-propan-2-ylpyrrole-2,5-diol (PubChem CID 90692852) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3,4-dimethyl-1-propan-2-ylpyrrole-2,5-diol.

Molecular Properties

Compound Name3,4-dimethyl-1-propan-2-ylpyrrole-2,5-diol
PubChem CID90692852
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3,4-dimethyl-1-propan-2-ylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(C(C)C)c1O
InChIInChI=1S/C9H15NO2/c1-5(2)10-8(11)6(3)7(4)9(10)12/h5,11-12H,1-4H3
InChIKeyBXZAPKRKRFNNSQ-UHFFFAOYSA-N
XLogP2.10
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Ethenyl-1-ethylpyrrole-2,5-diol
CID 91470205
3,4-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
CID 90855816
3,4-Dimethyl-1-(trifluoromethyl)pyrrole-2,5-diol
CID 90883535
1-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol
CID 91287767
3-ethenyl-1-(114C)ethylpyrrole-2,5-diol
CID 90781057
3-(3-Hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol
CID 123657621
3,4-Dimethyl-1-propan-2-ylpyrrol-2-ol
CID 134891005
1,3-Dimethylpyrrole-2,5-diol
CID 53675327
1-Butan-2-ylpyrrole-2,5-diol
CID 53733042
1-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-3,4-dimethylpyrrole-2,5-diol
CID 53796399
3-Ethenyl-1,4-dimethylpyrrole-2,5-diol
CID 53865610
3,4-Dimethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol
CID 53977350

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-propan-2-ylpyrrole-2,5-diol?
The IUPAC name of 3,4-dimethyl-1-propan-2-ylpyrrole-2,5-diol (CID 90692852) is 3,4-dimethyl-1-propan-2-ylpyrrole-2,5-diol.
What is the SMILES notation for 3,4-dimethyl-1-propan-2-ylpyrrole-2,5-diol?
The canonical SMILES for 3,4-dimethyl-1-propan-2-ylpyrrole-2,5-diol is Cc1c(C)c(O)n(C(C)C)c1O.
What is the InChIKey of 3,4-dimethyl-1-propan-2-ylpyrrole-2,5-diol?
The InChIKey is BXZAPKRKRFNNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5(2)10-8(11)6(3)7(4)9(10)12/h5,11-12H,1-4H3.
What are the key properties of 3,4-dimethyl-1-propan-2-ylpyrrole-2,5-diol?
3,4-dimethyl-1-propan-2-ylpyrrole-2,5-diol has a molecular weight of 169.22 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-propan-2-ylpyrrole-2,5-diol is sourced from PubChem (CID 90692852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).