1-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]propan-2-one

C8H12N2O3 — CID 91520178

IUPAC1-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]propan-2-one
SMILESCNc1cc(O)n(CC(C)=O)c1O
InChIInChI=1S/C8H12N2O3/c1-5(11)4-10-7(12)3-6(9-2)8(10)13/h3,9,12-13H,4H2,1-2H3
InChIKeyGEJTYVSQZQNBAC-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.53
Rot. Bonds3

About 1-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]propan-2-one

1-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]propan-2-one (PubChem CID 91520178) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]propan-2-one
PubChem CID91520178
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name1-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]propan-2-one
SMILESCNc1cc(O)n(CC(C)=O)c1O
InChIInChI=1S/C8H12N2O3/c1-5(11)4-10-7(12)3-6(9-2)8(10)13/h3,9,12-13H,4H2,1-2H3
InChIKeyGEJTYVSQZQNBAC-UHFFFAOYSA-N
XLogP0.53
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]propan-2-one?
The IUPAC name of 1-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]propan-2-one (CID 91520178) is 1-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]propan-2-one.
What is the SMILES notation for 1-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]propan-2-one?
The canonical SMILES for 1-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]propan-2-one is CNc1cc(O)n(CC(C)=O)c1O.
What is the InChIKey of 1-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]propan-2-one?
The InChIKey is GEJTYVSQZQNBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5(11)4-10-7(12)3-6(9-2)8(10)13/h3,9,12-13H,4H2,1-2H3.
What are the key properties of 1-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]propan-2-one?
1-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]propan-2-one has a molecular weight of 184.19 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]propan-2-one is sourced from PubChem (CID 91520178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).