(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate

C18H13ClN2O4 — CID 3690200

IUPAC(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate
SMILESCC(=O)c1c(COC(=O)c2ccc(Cl)cc2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C18H13ClN2O4/c1-11(22)17-15(20-14-4-2-3-5-16(14)21(17)24)10-25-18(23)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3
InChIKeyBISLBKDPCMXKPM-UHFFFAOYSA-N
MW356.77 g/mol
LogP3.08
Rot. Bonds4

About (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate

(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate (PubChem CID 3690200) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate.

Molecular Properties

Compound Name(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate
PubChem CID3690200
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Name(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate
SMILESCC(=O)c1c(COC(=O)c2ccc(Cl)cc2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C18H13ClN2O4/c1-11(22)17-15(20-14-4-2-3-5-16(14)21(17)24)10-25-18(23)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3
InChIKeyBISLBKDPCMXKPM-UHFFFAOYSA-N
XLogP3.08
TPSA83.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate?
The IUPAC name of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate (CID 3690200) is (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate.
What is the SMILES notation for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate?
The canonical SMILES for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate is CC(=O)c1c(COC(=O)c2ccc(Cl)cc2)nc2ccccc2[n+]1[O-].
What is the InChIKey of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate?
The InChIKey is BISLBKDPCMXKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c1-11(22)17-15(20-14-4-2-3-5-16(14)21(17)24)10-25-18(23)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3.
What are the key properties of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate?
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate has a molecular weight of 356.77 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-chlorobenzoate is sourced from PubChem (CID 3690200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).