methyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate

C7H11NO3 — CID 11744877

IUPACmethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
SMILESCOC(=O)C1(C)CCC=[N+]1[O-]
InChIInChI=1S/C7H11NO3/c1-7(6(9)11-2)4-3-5-8(7)10/h5H,3-4H2,1-2H3
InChIKeyDYRWHKZXMWAOQB-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.29
Rot. Bonds1

About methyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate

methyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate (PubChem CID 11744877) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
PubChem CID11744877
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
SMILESCOC(=O)C1(C)CCC=[N+]1[O-]
InChIInChI=1S/C7H11NO3/c1-7(6(9)11-2)4-3-5-8(7)10/h5H,3-4H2,1-2H3
InChIKeyDYRWHKZXMWAOQB-UHFFFAOYSA-N
XLogP0.29
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The IUPAC name of methyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate (CID 11744877) is methyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The canonical SMILES for methyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate is COC(=O)C1(C)CCC=[N+]1[O-].
What is the InChIKey of methyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The InChIKey is DYRWHKZXMWAOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-7(6(9)11-2)4-3-5-8(7)10/h5H,3-4H2,1-2H3.
What are the key properties of methyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
methyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate has a molecular weight of 157.17 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate is sourced from PubChem (CID 11744877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).