1-methyl-4,5-dihydroimidazol-1-ium-1-carboxylate

C5H8N2O2 — CID 172788679

IUPAC1-methyl-4,5-dihydroimidazol-1-ium-1-carboxylate
SMILESC[N+]1(C(=O)[O-])C=NCC1
InChIInChI=1S/C5H8N2O2/c1-7(5(8)9)3-2-6-4-7/h4H,2-3H2,1H3
InChIKeyPGJKHJDIBSFVFL-UHFFFAOYSA-N
MW128.13 g/mol
LogP-1.18
Rot. Bonds

About 1-methyl-4,5-dihydroimidazol-1-ium-1-carboxylate

1-methyl-4,5-dihydroimidazol-1-ium-1-carboxylate (PubChem CID 172788679) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 1-methyl-4,5-dihydroimidazol-1-ium-1-carboxylate.

Molecular Properties

Compound Name1-methyl-4,5-dihydroimidazol-1-ium-1-carboxylate
PubChem CID172788679
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name1-methyl-4,5-dihydroimidazol-1-ium-1-carboxylate
SMILESC[N+]1(C(=O)[O-])C=NCC1
InChIInChI=1S/C5H8N2O2/c1-7(5(8)9)3-2-6-4-7/h4H,2-3H2,1H3
InChIKeyPGJKHJDIBSFVFL-UHFFFAOYSA-N
XLogP-1.18
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-1.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,5-dihydroimidazol-1-ium-1-carboxylate?
The IUPAC name of 1-methyl-4,5-dihydroimidazol-1-ium-1-carboxylate (CID 172788679) is 1-methyl-4,5-dihydroimidazol-1-ium-1-carboxylate.
What is the SMILES notation for 1-methyl-4,5-dihydroimidazol-1-ium-1-carboxylate?
The canonical SMILES for 1-methyl-4,5-dihydroimidazol-1-ium-1-carboxylate is C[N+]1(C(=O)[O-])C=NCC1.
What is the InChIKey of 1-methyl-4,5-dihydroimidazol-1-ium-1-carboxylate?
The InChIKey is PGJKHJDIBSFVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-7(5(8)9)3-2-6-4-7/h4H,2-3H2,1H3.
What are the key properties of 1-methyl-4,5-dihydroimidazol-1-ium-1-carboxylate?
1-methyl-4,5-dihydroimidazol-1-ium-1-carboxylate has a molecular weight of 128.13 g/mol, XLogP of -1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,5-dihydroimidazol-1-ium-1-carboxylate is sourced from PubChem (CID 172788679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).