(benzylideneamino) 2,5-dichloropyridine-3-carboxylate

C13H8Cl2N2O2 — CID 2800464

IUPAC(benzylideneamino) 2,5-dichloropyridine-3-carboxylate
SMILESO=C(ON=Cc1ccccc1)c1cc(Cl)cnc1Cl
InChIInChI=1S/C13H8Cl2N2O2/c14-10-6-11(12(15)16-8-10)13(18)19-17-7-9-4-2-1-3-5-9/h1-8H
InChIKeyDPXSTSDKECYZOD-UHFFFAOYSA-N
MW295.13 g/mol
LogP3.58
Rot. Bonds3

About (benzylideneamino) 2,5-dichloropyridine-3-carboxylate

(benzylideneamino) 2,5-dichloropyridine-3-carboxylate (PubChem CID 2800464) has the molecular formula C13H8Cl2N2O2 and a molecular weight of 295.13 g/mol. Its IUPAC name is (benzylideneamino) 2,5-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name(benzylideneamino) 2,5-dichloropyridine-3-carboxylate
PubChem CID2800464
Molecular FormulaC13H8Cl2N2O2
Molecular Weight295.13 g/mol
Exact Mass294.00
IUPAC Name(benzylideneamino) 2,5-dichloropyridine-3-carboxylate
SMILESO=C(ON=Cc1ccccc1)c1cc(Cl)cnc1Cl
InChIInChI=1S/C13H8Cl2N2O2/c14-10-6-11(12(15)16-8-10)13(18)19-17-7-9-4-2-1-3-5-9/h1-8H
InChIKeyDPXSTSDKECYZOD-UHFFFAOYSA-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 ≤ 500295.13
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 (benzylideneamino) 2,5-dichloropyridine-3-carboxylate?
The IUPAC name of (benzylideneamino) 2,5-dichloropyridine-3-carboxylate (CID 2800464) is (benzylideneamino) 2,5-dichloropyridine-3-carboxylate.
What is the SMILES notation for (benzylideneamino) 2,5-dichloropyridine-3-carboxylate?
The canonical SMILES for (benzylideneamino) 2,5-dichloropyridine-3-carboxylate is O=C(ON=Cc1ccccc1)c1cc(Cl)cnc1Cl.
What is the InChIKey of (benzylideneamino) 2,5-dichloropyridine-3-carboxylate?
The InChIKey is DPXSTSDKECYZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O2/c14-10-6-11(12(15)16-8-10)13(18)19-17-7-9-4-2-1-3-5-9/h1-8H.
What are the key properties of (benzylideneamino) 2,5-dichloropyridine-3-carboxylate?
(benzylideneamino) 2,5-dichloropyridine-3-carboxylate has a molecular weight of 295.13 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 (benzylideneamino) 2,5-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2800464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).