[(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate

C13H8Cl2N2O2 — CID 42558521

IUPAC[(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate
SMILESO=C(O/N=C\c1cccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H8Cl2N2O2/c14-10-3-4-11(12(15)6-10)13(18)19-17-8-9-2-1-5-16-7-9/h1-8H/b17-8-
InChIKeyULBYFWMYAVQVJP-IUXPMGMMSA-N
MW295.12 g/mol
LogP3.58
Rot. Bonds3

About [(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate

[(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate (PubChem CID 42558521) has the molecular formula C13H8Cl2N2O2 and a molecular weight of 295.12 g/mol. Its IUPAC name is [(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate
PubChem CID42558521
Molecular FormulaC13H8Cl2N2O2
Molecular Weight295.12 g/mol
Exact Mass294.00
IUPAC Name[(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate
SMILESO=C(O/N=C\c1cccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H8Cl2N2O2/c14-10-3-4-11(12(15)6-10)13(18)19-17-8-9-2-1-5-16-7-9/h1-8H/b17-8-
InChIKeyULBYFWMYAVQVJP-IUXPMGMMSA-N
XLogP3.58
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate?
The IUPAC name of [(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate (CID 42558521) is [(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate.
What is the SMILES notation for [(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate?
The canonical SMILES for [(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate is O=C(O/N=C\c1cccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate?
The InChIKey is ULBYFWMYAVQVJP-IUXPMGMMSA-N. The full InChI is InChI=1S/C13H8Cl2N2O2/c14-10-3-4-11(12(15)6-10)13(18)19-17-8-9-2-1-5-16-7-9/h1-8H/b17-8-.
What are the key properties of [(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate?
[(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate has a molecular weight of 295.12 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate is sourced from PubChem (CID 42558521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).