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

C10H13NO5 — CID 163215163

IUPACdimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C)(C)C(=O)N1
InChIInChI=1S/C10H13NO5/c1-10(2)5(7(12)15-3)6(8(13)16-4)11-9(10)14/h1-4H3,(H,11,14)
InChIKeySPDXMDXBPFCJNE-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.26
Rot. Bonds2

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

dimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate (PubChem CID 163215163) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is dimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate
PubChem CID163215163
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Namedimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C)(C)C(=O)N1
InChIInChI=1S/C10H13NO5/c1-10(2)5(7(12)15-3)6(8(13)16-4)11-9(10)14/h1-4H3,(H,11,14)
InChIKeySPDXMDXBPFCJNE-UHFFFAOYSA-N
XLogP-0.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate (CID 163215163) is dimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(C)(C)C(=O)N1.
What is the InChIKey of dimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate?
The InChIKey is SPDXMDXBPFCJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-10(2)5(7(12)15-3)6(8(13)16-4)11-9(10)14/h1-4H3,(H,11,14).
What are the key properties of dimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate?
dimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate has a molecular weight of 227.22 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 163215163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).