3-amino-1-(2-methoxyethyl)pyrrole-2,5-diol

C7H12N2O3 — CID 90685159

IUPAC3-amino-1-(2-methoxyethyl)pyrrole-2,5-diol
SMILESCOCCn1c(O)cc(N)c1O
InChIInChI=1S/C7H12N2O3/c1-12-3-2-9-6(10)4-5(8)7(9)11/h4,10-11H,2-3,8H2,1H3
InChIKeyNYHZVZGJWHYOOF-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.13
Rot. Bonds3

About 3-amino-1-(2-methoxyethyl)pyrrole-2,5-diol

3-amino-1-(2-methoxyethyl)pyrrole-2,5-diol (PubChem CID 90685159) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-amino-1-(2-methoxyethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-amino-1-(2-methoxyethyl)pyrrole-2,5-diol
PubChem CID90685159
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name3-amino-1-(2-methoxyethyl)pyrrole-2,5-diol
SMILESCOCCn1c(O)cc(N)c1O
InChIInChI=1S/C7H12N2O3/c1-12-3-2-9-6(10)4-5(8)7(9)11/h4,10-11H,2-3,8H2,1H3
InChIKeyNYHZVZGJWHYOOF-UHFFFAOYSA-N
XLogP0.13
TPSA80.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-methoxyethyl)pyrrole-2,5-diol?
The IUPAC name of 3-amino-1-(2-methoxyethyl)pyrrole-2,5-diol (CID 90685159) is 3-amino-1-(2-methoxyethyl)pyrrole-2,5-diol.
What is the SMILES notation for 3-amino-1-(2-methoxyethyl)pyrrole-2,5-diol?
The canonical SMILES for 3-amino-1-(2-methoxyethyl)pyrrole-2,5-diol is COCCn1c(O)cc(N)c1O.
What is the InChIKey of 3-amino-1-(2-methoxyethyl)pyrrole-2,5-diol?
The InChIKey is NYHZVZGJWHYOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-12-3-2-9-6(10)4-5(8)7(9)11/h4,10-11H,2-3,8H2,1H3.
What are the key properties of 3-amino-1-(2-methoxyethyl)pyrrole-2,5-diol?
3-amino-1-(2-methoxyethyl)pyrrole-2,5-diol has a molecular weight of 172.18 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-methoxyethyl)pyrrole-2,5-diol is sourced from PubChem (CID 90685159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).