1-methylimidazol-1-ium-1,4-dicarboxamide

C6H9N4O2+ — CID 91442529

IUPAC1-methylimidazol-1-ium-1,4-dicarboxamide
SMILESC[N+]1(C(N)=O)C=NC(C(N)=O)=C1
InChIInChI=1S/C6H8N4O2/c1-10(6(8)12)2-4(5(7)11)9-3-10/h2-3H,1H3,(H3-,7,8,11,12)/p+1
InChIKeyMKLOSQMEDHFHPM-UHFFFAOYSA-O
MW169.16 g/mol
LogP-1.12
Rot. Bonds1

About 1-methylimidazol-1-ium-1,4-dicarboxamide

1-methylimidazol-1-ium-1,4-dicarboxamide (PubChem CID 91442529) has the molecular formula C6H9N4O2+ and a molecular weight of 169.16 g/mol. Its IUPAC name is 1-methylimidazol-1-ium-1,4-dicarboxamide.

Molecular Properties

Compound Name1-methylimidazol-1-ium-1,4-dicarboxamide
PubChem CID91442529
Molecular FormulaC6H9N4O2+
Molecular Weight169.16 g/mol
Exact Mass169.07
IUPAC Name1-methylimidazol-1-ium-1,4-dicarboxamide
SMILESC[N+]1(C(N)=O)C=NC(C(N)=O)=C1
InChIInChI=1S/C6H8N4O2/c1-10(6(8)12)2-4(5(7)11)9-3-10/h2-3H,1H3,(H3-,7,8,11,12)/p+1
InChIKeyMKLOSQMEDHFHPM-UHFFFAOYSA-O
XLogP-1.12
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
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-methylimidazol-1-ium-1,4-dicarboxamide?
The IUPAC name of 1-methylimidazol-1-ium-1,4-dicarboxamide (CID 91442529) is 1-methylimidazol-1-ium-1,4-dicarboxamide.
What is the SMILES notation for 1-methylimidazol-1-ium-1,4-dicarboxamide?
The canonical SMILES for 1-methylimidazol-1-ium-1,4-dicarboxamide is C[N+]1(C(N)=O)C=NC(C(N)=O)=C1.
What is the InChIKey of 1-methylimidazol-1-ium-1,4-dicarboxamide?
The InChIKey is MKLOSQMEDHFHPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N4O2/c1-10(6(8)12)2-4(5(7)11)9-3-10/h2-3H,1H3,(H3-,7,8,11,12)/p+1.
What are the key properties of 1-methylimidazol-1-ium-1,4-dicarboxamide?
1-methylimidazol-1-ium-1,4-dicarboxamide has a molecular weight of 169.16 g/mol, XLogP of -1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylimidazol-1-ium-1,4-dicarboxamide is sourced from PubChem (CID 91442529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).