3-(butylamino)-1H-pyrrole-2,5-diol

C8H14N2O2 — CID 90700545

IUPAC3-(butylamino)-1H-pyrrole-2,5-diol
SMILESCCCCNc1cc(O)[nH]c1O
InChIInChI=1S/C8H14N2O2/c1-2-3-4-9-6-5-7(11)10-8(6)12/h5,9-12H,2-4H2,1H3
InChIKeyNGSBNRPQXGGUTO-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.64
Rot. Bonds4

About 3-(butylamino)-1H-pyrrole-2,5-diol

3-(butylamino)-1H-pyrrole-2,5-diol (PubChem CID 90700545) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-(butylamino)-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(butylamino)-1H-pyrrole-2,5-diol
PubChem CID90700545
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name3-(butylamino)-1H-pyrrole-2,5-diol
SMILESCCCCNc1cc(O)[nH]c1O
InChIInChI=1S/C8H14N2O2/c1-2-3-4-9-6-5-7(11)10-8(6)12/h5,9-12H,2-4H2,1H3
InChIKeyNGSBNRPQXGGUTO-UHFFFAOYSA-N
XLogP1.64
TPSA68.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-1H-pyrrole-2,5-diol?
The IUPAC name of 3-(butylamino)-1H-pyrrole-2,5-diol (CID 90700545) is 3-(butylamino)-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-(butylamino)-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-(butylamino)-1H-pyrrole-2,5-diol is CCCCNc1cc(O)[nH]c1O.
What is the InChIKey of 3-(butylamino)-1H-pyrrole-2,5-diol?
The InChIKey is NGSBNRPQXGGUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-2-3-4-9-6-5-7(11)10-8(6)12/h5,9-12H,2-4H2,1H3.
What are the key properties of 3-(butylamino)-1H-pyrrole-2,5-diol?
3-(butylamino)-1H-pyrrole-2,5-diol has a molecular weight of 170.21 g/mol, XLogP of 1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-1H-pyrrole-2,5-diol is sourced from PubChem (CID 90700545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).