methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate

C8H11NO3 — CID 45086476

IUPACmethyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate
SMILESCOC(=O)C1C=CCN1C(C)=O
InChIInChI=1S/C8H11NO3/c1-6(10)9-5-3-4-7(9)8(11)12-2/h3-4,7H,5H2,1-2H3
InChIKeyOKRFPHWXNYLPCS-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.05
Rot. Bonds1

About methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate

methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate (PubChem CID 45086476) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate
PubChem CID45086476
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate
SMILESCOC(=O)C1C=CCN1C(C)=O
InChIInChI=1S/C8H11NO3/c1-6(10)9-5-3-4-7(9)8(11)12-2/h3-4,7H,5H2,1-2H3
InChIKeyOKRFPHWXNYLPCS-UHFFFAOYSA-N
XLogP-0.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate (CID 45086476) is methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate is COC(=O)C1C=CCN1C(C)=O.
What is the InChIKey of methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate?
The InChIKey is OKRFPHWXNYLPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-6(10)9-5-3-4-7(9)8(11)12-2/h3-4,7H,5H2,1-2H3.
What are the key properties of methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate?
methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate has a molecular weight of 169.18 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 45086476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).