methyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate

C9H13NO3 — CID 13496259

IUPACmethyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=CC(=O)N(C(C)C)C1
InChIInChI=1S/C9H13NO3/c1-6(2)10-5-7(4-8(10)11)9(12)13-3/h4,6H,5H2,1-3H3
InChIKeyJFTSDZGFFRWPRQ-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.34
Rot. Bonds2

About methyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate

methyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate (PubChem CID 13496259) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate
PubChem CID13496259
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=CC(=O)N(C(C)C)C1
InChIInChI=1S/C9H13NO3/c1-6(2)10-5-7(4-8(10)11)9(12)13-3/h4,6H,5H2,1-3H3
InChIKeyJFTSDZGFFRWPRQ-UHFFFAOYSA-N
XLogP0.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate (CID 13496259) is methyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate is COC(=O)C1=CC(=O)N(C(C)C)C1.
What is the InChIKey of methyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate?
The InChIKey is JFTSDZGFFRWPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(2)10-5-7(4-8(10)11)9(12)13-3/h4,6H,5H2,1-3H3.
What are the key properties of methyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate?
methyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 13496259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).