[(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate

C13H12ClN3O2 — CID 144865775

IUPAC[(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate
SMILESCC(=O)O/N=c1\ccccn1Cc1ccc(Cl)nc1
InChIInChI=1S/C13H12ClN3O2/c1-10(18)19-16-13-4-2-3-7-17(13)9-11-5-6-12(14)15-8-11/h2-8H,9H2,1H3/b16-13+
InChIKeyKUBMTKQHHAXSIM-DTQAZKPQSA-N
MW277.71 g/mol
LogP1.96
Rot. Bonds3

About [(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate

[(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate (PubChem CID 144865775) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is [(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate
PubChem CID144865775
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name[(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate
SMILESCC(=O)O/N=c1\ccccn1Cc1ccc(Cl)nc1
InChIInChI=1S/C13H12ClN3O2/c1-10(18)19-16-13-4-2-3-7-17(13)9-11-5-6-12(14)15-8-11/h2-8H,9H2,1H3/b16-13+
InChIKeyKUBMTKQHHAXSIM-DTQAZKPQSA-N
XLogP1.96
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate?
The IUPAC name of [(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate (CID 144865775) is [(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate is CC(=O)O/N=c1\ccccn1Cc1ccc(Cl)nc1.
What is the InChIKey of [(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate?
The InChIKey is KUBMTKQHHAXSIM-DTQAZKPQSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-10(18)19-16-13-4-2-3-7-17(13)9-11-5-6-12(14)15-8-11/h2-8H,9H2,1H3/b16-13+.
What are the key properties of [(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate?
[(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate has a molecular weight of 277.71 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate is sourced from PubChem (CID 144865775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).