[2-(4-chloroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate

C14H10Cl2N2O3 — CID 8017781

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H10Cl2N2O3/c15-10-2-4-11(5-3-10)18-13(19)8-21-14(20)9-1-6-12(16)17-7-9/h1-7H,8H2,(H,18,19)
InChIKeyYNBDWMZCQQKOTB-UHFFFAOYSA-N
MW325.15 g/mol
LogP3.18
Rot. Bonds4

About [2-(4-chloroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-(4-chloroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 8017781) has the molecular formula C14H10Cl2N2O3 and a molecular weight of 325.15 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID8017781
Molecular FormulaC14H10Cl2N2O3
Molecular Weight325.15 g/mol
Exact Mass324.01
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H10Cl2N2O3/c15-10-2-4-11(5-3-10)18-13(19)8-21-14(20)9-1-6-12(16)17-7-9/h1-7H,8H2,(H,18,19)
InChIKeyYNBDWMZCQQKOTB-UHFFFAOYSA-N
XLogP3.18
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 8017781) is [2-(4-chloroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is YNBDWMZCQQKOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O3/c15-10-2-4-11(5-3-10)18-13(19)8-21-14(20)9-1-6-12(16)17-7-9/h1-7H,8H2,(H,18,19).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-(4-chloroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 325.15 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8017781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).