1-methanidyl-N-methyl-1H-imidazol-1-ium-4-carboxamide

C6H9N3O — CID 154595134

IUPAC1-methanidyl-N-methyl-1H-imidazol-1-ium-4-carboxamide
SMILES[CH2-][NH+]1C=NC(C(=O)NC)=C1
InChIInChI=1S/C6H9N3O/c1-7-6(10)5-3-9(2)4-8-5/h3-4,9H,2H2,1H3,(H,7,10)
InChIKeyACHBAOGEFOGUBM-UHFFFAOYSA-N
MW139.16 g/mol
LogP-1.71
Rot. Bonds1

About 1-methanidyl-N-methyl-1H-imidazol-1-ium-4-carboxamide

1-methanidyl-N-methyl-1H-imidazol-1-ium-4-carboxamide (PubChem CID 154595134) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 1-methanidyl-N-methyl-1H-imidazol-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-methanidyl-N-methyl-1H-imidazol-1-ium-4-carboxamide
PubChem CID154595134
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name1-methanidyl-N-methyl-1H-imidazol-1-ium-4-carboxamide
SMILES[CH2-][NH+]1C=NC(C(=O)NC)=C1
InChIInChI=1S/C6H9N3O/c1-7-6(10)5-3-9(2)4-8-5/h3-4,9H,2H2,1H3,(H,7,10)
InChIKeyACHBAOGEFOGUBM-UHFFFAOYSA-N
XLogP-1.71
TPSA45.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-N-methyl-1H-imidazol-1-ium-4-carboxamide?
The IUPAC name of 1-methanidyl-N-methyl-1H-imidazol-1-ium-4-carboxamide (CID 154595134) is 1-methanidyl-N-methyl-1H-imidazol-1-ium-4-carboxamide.
What is the SMILES notation for 1-methanidyl-N-methyl-1H-imidazol-1-ium-4-carboxamide?
The canonical SMILES for 1-methanidyl-N-methyl-1H-imidazol-1-ium-4-carboxamide is [CH2-][NH+]1C=NC(C(=O)NC)=C1.
What is the InChIKey of 1-methanidyl-N-methyl-1H-imidazol-1-ium-4-carboxamide?
The InChIKey is ACHBAOGEFOGUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-7-6(10)5-3-9(2)4-8-5/h3-4,9H,2H2,1H3,(H,7,10).
What are the key properties of 1-methanidyl-N-methyl-1H-imidazol-1-ium-4-carboxamide?
1-methanidyl-N-methyl-1H-imidazol-1-ium-4-carboxamide has a molecular weight of 139.16 g/mol, XLogP of -1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-N-methyl-1H-imidazol-1-ium-4-carboxamide is sourced from PubChem (CID 154595134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).