N-[(E)-furan-2-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride

C12H12ClN3O2 — CID 16833482

IUPACN-[(E)-furan-2-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
SMILESO=C(C[n+]1ccccc1)N/N=C/c1ccco1.[Cl-]
InChIInChI=1S/C12H11N3O2.ClH/c16-12(10-15-6-2-1-3-7-15)14-13-9-11-5-4-8-17-11;/h1-9H,10H2;1H/b13-9+;
InChIKeyHNYJGKVOUBTUJD-KJEVSKRMSA-N
MW265.70 g/mol
LogP-2.28
Rot. Bonds4

About N-[(E)-furan-2-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride

N-[(E)-furan-2-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride (PubChem CID 16833482) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is N-[(E)-furan-2-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride.

Molecular Properties

Compound NameN-[(E)-furan-2-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
PubChem CID16833482
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC NameN-[(E)-furan-2-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
SMILESO=C(C[n+]1ccccc1)N/N=C/c1ccco1.[Cl-]
InChIInChI=1S/C12H11N3O2.ClH/c16-12(10-15-6-2-1-3-7-15)14-13-9-11-5-4-8-17-11;/h1-9H,10H2;1H/b13-9+;
InChIKeyHNYJGKVOUBTUJD-KJEVSKRMSA-N
XLogP-2.28
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-furan-2-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride?
The IUPAC name of N-[(E)-furan-2-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride (CID 16833482) is N-[(E)-furan-2-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride.
What is the SMILES notation for N-[(E)-furan-2-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride?
The canonical SMILES for N-[(E)-furan-2-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride is O=C(C[n+]1ccccc1)N/N=C/c1ccco1.[Cl-].
What is the InChIKey of N-[(E)-furan-2-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride?
The InChIKey is HNYJGKVOUBTUJD-KJEVSKRMSA-N. The full InChI is InChI=1S/C12H11N3O2.ClH/c16-12(10-15-6-2-1-3-7-15)14-13-9-11-5-4-8-17-11;/h1-9H,10H2;1H/b13-9+;.
What are the key properties of N-[(E)-furan-2-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride?
N-[(E)-furan-2-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride has a molecular weight of 265.70 g/mol, XLogP of -2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-furan-2-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride is sourced from PubChem (CID 16833482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).