[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-chloro-2-nitrobenzoate

C17H12ClN3O6 — CID 2512752

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-chloro-2-nitrobenzoate
SMILESO=C1CN(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c2ccccc2N1
InChIInChI=1S/C17H12ClN3O6/c18-10-5-6-13(21(25)26)11(7-10)17(24)27-9-16(23)20-8-15(22)19-12-3-1-2-4-14(12)20/h1-7H,8-9H2,(H,19,22)
InChIKeyDNDDNWHLJZKMOT-UHFFFAOYSA-N
MW389.75 g/mol
LogP2.39
Rot. Bonds4

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-chloro-2-nitrobenzoate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-chloro-2-nitrobenzoate (PubChem CID 2512752) has the molecular formula C17H12ClN3O6 and a molecular weight of 389.75 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-chloro-2-nitrobenzoate
PubChem CID2512752
Molecular FormulaC17H12ClN3O6
Molecular Weight389.75 g/mol
Exact Mass389.04
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-chloro-2-nitrobenzoate
SMILESO=C1CN(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c2ccccc2N1
InChIInChI=1S/C17H12ClN3O6/c18-10-5-6-13(21(25)26)11(7-10)17(24)27-9-16(23)20-8-15(22)19-12-3-1-2-4-14(12)20/h1-7H,8-9H2,(H,19,22)
InChIKeyDNDDNWHLJZKMOT-UHFFFAOYSA-N
XLogP2.39
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-chloro-2-nitrobenzoate (CID 2512752) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-chloro-2-nitrobenzoate is O=C1CN(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c2ccccc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is DNDDNWHLJZKMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O6/c18-10-5-6-13(21(25)26)11(7-10)17(24)27-9-16(23)20-8-15(22)19-12-3-1-2-4-14(12)20/h1-7H,8-9H2,(H,19,22).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-chloro-2-nitrobenzoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 389.75 g/mol, XLogP of 2.39, 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-2,4-dihydroquinoxalin-1-yl)ethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 2512752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).