dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate

C8H10N2O4 — CID 11084808

IUPACdimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c[nH]c(C(=O)OC)c1N
InChIInChI=1S/C8H10N2O4/c1-13-7(11)4-3-10-6(5(4)9)8(12)14-2/h3,10H,9H2,1-2H3
InChIKeyVFKYODDQOZLTQL-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.17
Rot. Bonds2

About dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate

dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate (PubChem CID 11084808) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate
PubChem CID11084808
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Namedimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c[nH]c(C(=O)OC)c1N
InChIInChI=1S/C8H10N2O4/c1-13-7(11)4-3-10-6(5(4)9)8(12)14-2/h3,10H,9H2,1-2H3
InChIKeyVFKYODDQOZLTQL-UHFFFAOYSA-N
XLogP0.17
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate (CID 11084808) is dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c[nH]c(C(=O)OC)c1N.
What is the InChIKey of dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is VFKYODDQOZLTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-13-7(11)4-3-10-6(5(4)9)8(12)14-2/h3,10H,9H2,1-2H3.
What are the key properties of dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate?
dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 198.18 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 11084808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).