1-methyl-3-penta-1,2-dienylpyrrole-2,5-diol

C10H13NO2 — CID 90754965

IUPAC1-methyl-3-penta-1,2-dienylpyrrole-2,5-diol
SMILESCCC=C=Cc1cc(O)n(C)c1O
InChIInChI=1S/C10H13NO2/c1-3-4-5-6-8-7-9(12)11(2)10(8)13/h4,6-7,12-13H,3H2,1-2H3
InChIKeyKWYWRKXYXGOEPO-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.01
Rot. Bonds2

About 1-methyl-3-penta-1,2-dienylpyrrole-2,5-diol

1-methyl-3-penta-1,2-dienylpyrrole-2,5-diol (PubChem CID 90754965) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-methyl-3-penta-1,2-dienylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-methyl-3-penta-1,2-dienylpyrrole-2,5-diol
PubChem CID90754965
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-methyl-3-penta-1,2-dienylpyrrole-2,5-diol
SMILESCCC=C=Cc1cc(O)n(C)c1O
InChIInChI=1S/C10H13NO2/c1-3-4-5-6-8-7-9(12)11(2)10(8)13/h4,6-7,12-13H,3H2,1-2H3
InChIKeyKWYWRKXYXGOEPO-UHFFFAOYSA-N
XLogP2.01
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methylpyrrole-2,5-diol
CID 21326740
3-ethenyl-1H-pyrrole-2,5-diol
CID 53930526
1-(Hydroxymethyl)pyrrole-2,5-diol
CID 54060161
1-Ethylpyrrole-2,5-diol
CID 54068298
2,5-Dihydroxypyrrole-1-carbaldehyde
CID 54249812
1-Pentylpyrrole-2,5-diol
CID 54382624
3-Ethenyl-1-ethylpyrrole-2,5-diol
CID 91470205
1-Methyl-4-(trifluoromethyl)pyrrol-2-ol
CID 11321153
1-(3,4,4-Trifluorobut-3-enyl)pyrrole-2,5-diol
CID 53856482
1-(2,2,2-Trifluoroethyl)pyrrole-2,5-diol
CID 91241711
1-(2,4,4,4-Tetrafluorobut-2-enyl)pyrrole-2,5-diol
CID 123244723
1-(2,2-Difluoroethyl)pyrrole-2,5-diol
CID 123363913

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-penta-1,2-dienylpyrrole-2,5-diol?
The IUPAC name of 1-methyl-3-penta-1,2-dienylpyrrole-2,5-diol (CID 90754965) is 1-methyl-3-penta-1,2-dienylpyrrole-2,5-diol.
What is the SMILES notation for 1-methyl-3-penta-1,2-dienylpyrrole-2,5-diol?
The canonical SMILES for 1-methyl-3-penta-1,2-dienylpyrrole-2,5-diol is CCC=C=Cc1cc(O)n(C)c1O.
What is the InChIKey of 1-methyl-3-penta-1,2-dienylpyrrole-2,5-diol?
The InChIKey is KWYWRKXYXGOEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-4-5-6-8-7-9(12)11(2)10(8)13/h4,6-7,12-13H,3H2,1-2H3.
What are the key properties of 1-methyl-3-penta-1,2-dienylpyrrole-2,5-diol?
1-methyl-3-penta-1,2-dienylpyrrole-2,5-diol has a molecular weight of 179.22 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-penta-1,2-dienylpyrrole-2,5-diol is sourced from PubChem (CID 90754965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).