(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate

C19H15N3O7 — CID 3605132

IUPAC(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate
SMILESCOc1ccc2nc(COC(=O)c3ccc([N+](=O)[O-])cc3)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C19H15N3O7/c1-11(23)18-16(20-15-8-7-14(28-2)9-17(15)21(18)25)10-29-19(24)12-3-5-13(6-4-12)22(26)27/h3-9H,10H2,1-2H3
InChIKeyKDZPQPZHOVSJJJ-UHFFFAOYSA-N
MW397.34 g/mol
LogP2.34
Rot. Bonds6

About (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate

(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate (PubChem CID 3605132) has the molecular formula C19H15N3O7 and a molecular weight of 397.34 g/mol. Its IUPAC name is (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate.

Molecular Properties

Compound Name(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate
PubChem CID3605132
Molecular FormulaC19H15N3O7
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate
SMILESCOc1ccc2nc(COC(=O)c3ccc([N+](=O)[O-])cc3)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C19H15N3O7/c1-11(23)18-16(20-15-8-7-14(28-2)9-17(15)21(18)25)10-29-19(24)12-3-5-13(6-4-12)22(26)27/h3-9H,10H2,1-2H3
InChIKeyKDZPQPZHOVSJJJ-UHFFFAOYSA-N
XLogP2.34
TPSA135.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate with MolForge

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Related Compounds

methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 2016345
ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3797395
methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 4268640
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate
CID 3303428
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate
CID 3781386
ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3796441
(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
CID 3605758
4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
CID 15358066
[5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate
CID 59449363
methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3616119
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
CID 7702979
(2-hydroxy-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 14241911

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate?
The IUPAC name of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate (CID 3605132) is (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate.
What is the SMILES notation for (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate?
The canonical SMILES for (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate is COc1ccc2nc(COC(=O)c3ccc([N+](=O)[O-])cc3)c(C(C)=O)[n+]([O-])c2c1.
What is the InChIKey of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate?
The InChIKey is KDZPQPZHOVSJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O7/c1-11(23)18-16(20-15-8-7-14(28-2)9-17(15)21(18)25)10-29-19(24)12-3-5-13(6-4-12)22(26)27/h3-9H,10H2,1-2H3.
What are the key properties of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate?
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate has a molecular weight of 397.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate is sourced from PubChem (CID 3605132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).