dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate

C8H11NO4 — CID 129045730

IUPACdimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CNC1
InChIInChI=1S/C8H11NO4/c1-12-7(10)5-3-9-4-6(5)8(11)13-2/h9H,3-4H2,1-2H3
InChIKeyAANJXOAYDBJPBM-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.77
Rot. Bonds2

About dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate

dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate (PubChem CID 129045730) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
PubChem CID129045730
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Namedimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CNC1
InChIInChI=1S/C8H11NO4/c1-12-7(10)5-3-9-4-6(5)8(11)13-2/h9H,3-4H2,1-2H3
InChIKeyAANJXOAYDBJPBM-UHFFFAOYSA-N
XLogP-0.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate (CID 129045730) is dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)CNC1.
What is the InChIKey of dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate?
The InChIKey is AANJXOAYDBJPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-12-7(10)5-3-9-4-6(5)8(11)13-2/h9H,3-4H2,1-2H3.
What are the key properties of dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate?
dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate has a molecular weight of 185.18 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 129045730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).