methyl 1-butyl-5-oxo-2H-pyrrole-3-carboxylate

C10H15NO3 — CID 11769448

IUPACmethyl 1-butyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCN1CC(C(=O)OC)=CC1=O
InChIInChI=1S/C10H15NO3/c1-3-4-5-11-7-8(6-9(11)12)10(13)14-2/h6H,3-5,7H2,1-2H3
InChIKeyHWBVOCBIVXNTNW-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.73
Rot. Bonds4

About methyl 1-butyl-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-butyl-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 11769448) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl 1-butyl-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID11769448
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl 1-butyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCN1CC(C(=O)OC)=CC1=O
InChIInChI=1S/C10H15NO3/c1-3-4-5-11-7-8(6-9(11)12)10(13)14-2/h6H,3-5,7H2,1-2H3
InChIKeyHWBVOCBIVXNTNW-UHFFFAOYSA-N
XLogP0.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-butyl-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-butyl-5-oxo-2H-pyrrole-3-carboxylate (CID 11769448) is methyl 1-butyl-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-butyl-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-butyl-5-oxo-2H-pyrrole-3-carboxylate is CCCCN1CC(C(=O)OC)=CC1=O.
What is the InChIKey of methyl 1-butyl-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is HWBVOCBIVXNTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-4-5-11-7-8(6-9(11)12)10(13)14-2/h6H,3-5,7H2,1-2H3.
What are the key properties of methyl 1-butyl-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-butyl-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 11769448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).