3-(N-butylanilino)-1H-pyrrole-2,5-diol

C14H18N2O2 — CID 54227948

IUPAC3-(N-butylanilino)-1H-pyrrole-2,5-diol
SMILESCCCCN(c1ccccc1)c1cc(O)[nH]c1O
InChIInChI=1S/C14H18N2O2/c1-2-3-9-16(11-7-5-4-6-8-11)12-10-13(17)15-14(12)18/h4-8,10,15,17-18H,2-3,9H2,1H3
InChIKeyQHEOXUOFSNBERM-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.36
Rot. Bonds5

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

3-(N-butylanilino)-1H-pyrrole-2,5-diol (PubChem CID 54227948) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(N-butylanilino)-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(N-butylanilino)-1H-pyrrole-2,5-diol
PubChem CID54227948
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-(N-butylanilino)-1H-pyrrole-2,5-diol
SMILESCCCCN(c1ccccc1)c1cc(O)[nH]c1O
InChIInChI=1S/C14H18N2O2/c1-2-3-9-16(11-7-5-4-6-8-11)12-10-13(17)15-14(12)18/h4-8,10,15,17-18H,2-3,9H2,1H3
InChIKeyQHEOXUOFSNBERM-UHFFFAOYSA-N
XLogP3.36
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(N-butylanilino)-1H-pyrrole-2,5-diol?
The IUPAC name of 3-(N-butylanilino)-1H-pyrrole-2,5-diol (CID 54227948) is 3-(N-butylanilino)-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-(N-butylanilino)-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-(N-butylanilino)-1H-pyrrole-2,5-diol is CCCCN(c1ccccc1)c1cc(O)[nH]c1O.
What is the InChIKey of 3-(N-butylanilino)-1H-pyrrole-2,5-diol?
The InChIKey is QHEOXUOFSNBERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-3-9-16(11-7-5-4-6-8-11)12-10-13(17)15-14(12)18/h4-8,10,15,17-18H,2-3,9H2,1H3.
What are the key properties of 3-(N-butylanilino)-1H-pyrrole-2,5-diol?
3-(N-butylanilino)-1H-pyrrole-2,5-diol has a molecular weight of 246.31 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-butylanilino)-1H-pyrrole-2,5-diol is sourced from PubChem (CID 54227948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).