3-(3-hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol

C9H13NO3 — CID 123657621

IUPAC3-(3-hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C=CCO)c(O)n(C)c1O
InChIInChI=1S/C9H13NO3/c1-6-7(4-3-5-11)9(13)10(2)8(6)12/h3-4,11-13H,5H2,1-2H3
InChIKeyCLAVELHZOUSJCF-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.75
Rot. Bonds2

About 3-(3-hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol

3-(3-hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol (PubChem CID 123657621) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol
PubChem CID123657621
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-(3-hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C=CCO)c(O)n(C)c1O
InChIInChI=1S/C9H13NO3/c1-6-7(4-3-5-11)9(13)10(2)8(6)12/h3-4,11-13H,5H2,1-2H3
InChIKeyCLAVELHZOUSJCF-UHFFFAOYSA-N
XLogP0.75
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol?
The IUPAC name of 3-(3-hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol (CID 123657621) is 3-(3-hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol.
What is the SMILES notation for 3-(3-hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol?
The canonical SMILES for 3-(3-hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol is Cc1c(C=CCO)c(O)n(C)c1O.
What is the InChIKey of 3-(3-hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol?
The InChIKey is CLAVELHZOUSJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6-7(4-3-5-11)9(13)10(2)8(6)12/h3-4,11-13H,5H2,1-2H3.
What are the key properties of 3-(3-hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol?
3-(3-hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol has a molecular weight of 183.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol is sourced from PubChem (CID 123657621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).