[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloropyridine-3-carboxylate

C16H11ClN2O5 — CID 2424844

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloropyridine-3-carboxylate
SMILESO=C1COc2ccc(C(=O)COC(=O)c3cccnc3Cl)cc2N1
InChIInChI=1S/C16H11ClN2O5/c17-15-10(2-1-5-18-15)16(22)24-7-12(20)9-3-4-13-11(6-9)19-14(21)8-23-13/h1-6H,7-8H2,(H,19,21)
InChIKeyVIBUACTWRMBWNB-UHFFFAOYSA-N
MW346.73 g/mol
LogP2.11
Rot. Bonds4

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloropyridine-3-carboxylate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2424844) has the molecular formula C16H11ClN2O5 and a molecular weight of 346.73 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloropyridine-3-carboxylate
PubChem CID2424844
Molecular FormulaC16H11ClN2O5
Molecular Weight346.73 g/mol
Exact Mass346.04
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloropyridine-3-carboxylate
SMILESO=C1COc2ccc(C(=O)COC(=O)c3cccnc3Cl)cc2N1
InChIInChI=1S/C16H11ClN2O5/c17-15-10(2-1-5-18-15)16(22)24-7-12(20)9-3-4-13-11(6-9)19-14(21)8-23-13/h1-6H,7-8H2,(H,19,21)
InChIKeyVIBUACTWRMBWNB-UHFFFAOYSA-N
XLogP2.11
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.73
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloropyridine-3-carboxylate (CID 2424844) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloropyridine-3-carboxylate is O=C1COc2ccc(C(=O)COC(=O)c3cccnc3Cl)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is VIBUACTWRMBWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O5/c17-15-10(2-1-5-18-15)16(22)24-7-12(20)9-3-4-13-11(6-9)19-14(21)8-23-13/h1-6H,7-8H2,(H,19,21).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloropyridine-3-carboxylate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 346.73 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2424844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).