1-methylpyridin-1-ium-4-carboximidate

C7H8N2O — CID 24984335

IUPAC1-methylpyridin-1-ium-4-carboximidate
SMILES[H]/N=C(\[O-])c1cc[n+](C)cc1
InChIInChI=1S/C7H8N2O/c1-9-4-2-6(3-5-9)7(8)10/h2-5H,1H3,(H-,8,10)
InChIKeyBCTLSNNPGPZRTC-UHFFFAOYSA-N
MW136.15 g/mol
LogP-0.80
Rot. Bonds1

About 1-methylpyridin-1-ium-4-carboximidate

1-methylpyridin-1-ium-4-carboximidate (PubChem CID 24984335) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 1-methylpyridin-1-ium-4-carboximidate.

Molecular Properties

Compound Name1-methylpyridin-1-ium-4-carboximidate
PubChem CID24984335
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name1-methylpyridin-1-ium-4-carboximidate
SMILES[H]/N=C(\[O-])c1cc[n+](C)cc1
InChIInChI=1S/C7H8N2O/c1-9-4-2-6(3-5-9)7(8)10/h2-5H,1H3,(H-,8,10)
InChIKeyBCTLSNNPGPZRTC-UHFFFAOYSA-N
XLogP-0.80
TPSA50.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyridin-1-ium-4-carboximidate?
The IUPAC name of 1-methylpyridin-1-ium-4-carboximidate (CID 24984335) is 1-methylpyridin-1-ium-4-carboximidate.
What is the SMILES notation for 1-methylpyridin-1-ium-4-carboximidate?
The canonical SMILES for 1-methylpyridin-1-ium-4-carboximidate is [H]/N=C(\[O-])c1cc[n+](C)cc1.
What is the InChIKey of 1-methylpyridin-1-ium-4-carboximidate?
The InChIKey is BCTLSNNPGPZRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-9-4-2-6(3-5-9)7(8)10/h2-5H,1H3,(H-,8,10).
What are the key properties of 1-methylpyridin-1-ium-4-carboximidate?
1-methylpyridin-1-ium-4-carboximidate has a molecular weight of 136.15 g/mol, XLogP of -0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyridin-1-ium-4-carboximidate is sourced from PubChem (CID 24984335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).