methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate

C9H9NO5 — CID 44718745

IUPACmethyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)C(=O)c1ccc(C(=O)OC)[nH]1
InChIInChI=1S/C9H9NO5/c1-14-8(12)6-4-3-5(10-6)7(11)9(13)15-2/h3-4,10H,1-2H3
InChIKeyFNKMUGLUASRGKW-UHFFFAOYSA-N
MW211.17 g/mol
LogP0.16
Rot. Bonds3

About methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate

methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate (PubChem CID 44718745) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate
PubChem CID44718745
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Namemethyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)C(=O)c1ccc(C(=O)OC)[nH]1
InChIInChI=1S/C9H9NO5/c1-14-8(12)6-4-3-5(10-6)7(11)9(13)15-2/h3-4,10H,1-2H3
InChIKeyFNKMUGLUASRGKW-UHFFFAOYSA-N
XLogP0.16
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-fluoro-1H-pyrrole-2-carboxylate
CID 118498377
diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium
CID 101018017
methyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate
CID 134910290
methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate
CID 88791493
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate
CID 134994209
methyl 5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 130097203
methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415396
methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415866
methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate
CID 87285870
methyl 5-(2-aminophenyl)-1H-pyrrole-2-carboxylate
CID 117222306
methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415521

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate (CID 44718745) is methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate is COC(=O)C(=O)c1ccc(C(=O)OC)[nH]1.
What is the InChIKey of methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate?
The InChIKey is FNKMUGLUASRGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-14-8(12)6-4-3-5(10-6)7(11)9(13)15-2/h3-4,10H,1-2H3.
What are the key properties of methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate?
methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate has a molecular weight of 211.17 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 44718745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).