1-butan-2-yl-3-(methylamino)pyrrole-2,5-diol

C9H16N2O2 — CID 90917943

IUPAC1-butan-2-yl-3-(methylamino)pyrrole-2,5-diol
SMILESCCC(C)n1c(O)cc(NC)c1O
InChIInChI=1S/C9H16N2O2/c1-4-6(2)11-8(12)5-7(10-3)9(11)13/h5-6,10,12-13H,4H2,1-3H3
InChIKeyCJXSUVHSXLGMQY-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.91
Rot. Bonds3

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

1-butan-2-yl-3-(methylamino)pyrrole-2,5-diol (PubChem CID 90917943) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-butan-2-yl-3-(methylamino)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-butan-2-yl-3-(methylamino)pyrrole-2,5-diol
PubChem CID90917943
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name1-butan-2-yl-3-(methylamino)pyrrole-2,5-diol
SMILESCCC(C)n1c(O)cc(NC)c1O
InChIInChI=1S/C9H16N2O2/c1-4-6(2)11-8(12)5-7(10-3)9(11)13/h5-6,10,12-13H,4H2,1-3H3
InChIKeyCJXSUVHSXLGMQY-UHFFFAOYSA-N
XLogP1.91
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(methylamino)pyrrole-2,5-diol?
The IUPAC name of 1-butan-2-yl-3-(methylamino)pyrrole-2,5-diol (CID 90917943) is 1-butan-2-yl-3-(methylamino)pyrrole-2,5-diol.
What is the SMILES notation for 1-butan-2-yl-3-(methylamino)pyrrole-2,5-diol?
The canonical SMILES for 1-butan-2-yl-3-(methylamino)pyrrole-2,5-diol is CCC(C)n1c(O)cc(NC)c1O.
What is the InChIKey of 1-butan-2-yl-3-(methylamino)pyrrole-2,5-diol?
The InChIKey is CJXSUVHSXLGMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-4-6(2)11-8(12)5-7(10-3)9(11)13/h5-6,10,12-13H,4H2,1-3H3.
What are the key properties of 1-butan-2-yl-3-(methylamino)pyrrole-2,5-diol?
1-butan-2-yl-3-(methylamino)pyrrole-2,5-diol has a molecular weight of 184.24 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(methylamino)pyrrole-2,5-diol is sourced from PubChem (CID 90917943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).