N-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide

C13H11ClFN4O+ — CID 146022139

IUPACN-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESO=C(C[n+]1ccccc1)N/N=C/c1c(F)ccnc1Cl
InChIInChI=1S/C13H10ClFN4O/c14-13-10(11(15)4-5-16-13)8-17-18-12(20)9-19-6-2-1-3-7-19/h1-8H,9H2/p+1/b17-8+
InChIKeyHAPVISDBKMZJMN-CAOOACKPSA-O
MW293.71 g/mol
LogP1.31
Rot. Bonds4

About N-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide

N-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide (PubChem CID 146022139) has the molecular formula C13H11ClFN4O+ and a molecular weight of 293.71 g/mol. Its IUPAC name is N-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
PubChem CID146022139
Molecular FormulaC13H11ClFN4O+
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC NameN-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESO=C(C[n+]1ccccc1)N/N=C/c1c(F)ccnc1Cl
InChIInChI=1S/C13H10ClFN4O/c14-13-10(11(15)4-5-16-13)8-17-18-12(20)9-19-6-2-1-3-7-19/h1-8H,9H2/p+1/b17-8+
InChIKeyHAPVISDBKMZJMN-CAOOACKPSA-O
XLogP1.31
TPSA58.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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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Related Compounds

N-[(Z)-(4-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 132933007
2-pyridin-1-ium-1-yl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6132610
N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506404
N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 2321367
2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide
CID 15703176
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 146022648
N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 146021708
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 136904650
N-(2-fluorophenyl)-2-pyridin-1-ium-1-ylacetamide;hydrochloride
CID 126958727
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 2695109
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide
CID 4157167
N-[(2-chloro-6-fluorophenyl)methylideneamino]pyridine-2-carboxamide
CID 847586

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The IUPAC name of N-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide (CID 146022139) is N-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide is O=C(C[n+]1ccccc1)N/N=C/c1c(F)ccnc1Cl.
What is the InChIKey of N-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is HAPVISDBKMZJMN-CAOOACKPSA-O. The full InChI is InChI=1S/C13H10ClFN4O/c14-13-10(11(15)4-5-16-13)8-17-18-12(20)9-19-6-2-1-3-7-19/h1-8H,9H2/p+1/b17-8+.
What are the key properties of N-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
N-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 293.71 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-4-fluoro-3-pyridinyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 146022139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).