1-(methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol

C8H15N3O2 — CID 90775006

IUPAC1-(methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol
SMILESCNn1c(O)cc(NC(C)C)c1O
InChIInChI=1S/C8H15N3O2/c1-5(2)10-6-4-7(12)11(9-3)8(6)13/h4-5,9-10,12-13H,1-3H3
InChIKeyWTOUVRGMSJDECW-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.89
Rot. Bonds3

About 1-(methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol

1-(methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol (PubChem CID 90775006) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 1-(methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol
PubChem CID90775006
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name1-(methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol
SMILESCNn1c(O)cc(NC(C)C)c1O
InChIInChI=1S/C8H15N3O2/c1-5(2)10-6-4-7(12)11(9-3)8(6)13/h4-5,9-10,12-13H,1-3H3
InChIKeyWTOUVRGMSJDECW-UHFFFAOYSA-N
XLogP0.89
TPSA69.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol?
The IUPAC name of 1-(methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol (CID 90775006) is 1-(methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol.
What is the SMILES notation for 1-(methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol?
The canonical SMILES for 1-(methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol is CNn1c(O)cc(NC(C)C)c1O.
What is the InChIKey of 1-(methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol?
The InChIKey is WTOUVRGMSJDECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-5(2)10-6-4-7(12)11(9-3)8(6)13/h4-5,9-10,12-13H,1-3H3.
What are the key properties of 1-(methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol?
1-(methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol has a molecular weight of 185.23 g/mol, XLogP of 0.89, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol is sourced from PubChem (CID 90775006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).