(3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C19H15N3O6 — CID 18192272

IUPAC(3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCc1nc2ccccc2nc1COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C19H15N3O6/c1-11-15(21-14-5-3-2-4-13(14)20-11)10-28-19(23)12-8-17-18(27-7-6-26-17)9-16(12)22(24)25/h2-5,8-9H,6-7,10H2,1H3
InChIKeyUAGFYSCOCONLMX-UHFFFAOYSA-N
MW381.34 g/mol
LogP2.97
Rot. Bonds4

About (3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

(3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 18192272) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is (3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name(3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID18192272
Molecular FormulaC19H15N3O6
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Name(3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCc1nc2ccccc2nc1COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C19H15N3O6/c1-11-15(21-14-5-3-2-4-13(14)20-11)10-28-19(23)12-8-17-18(27-7-6-26-17)9-16(12)22(24)25/h2-5,8-9H,6-7,10H2,1H3
InChIKeyUAGFYSCOCONLMX-UHFFFAOYSA-N
XLogP2.97
TPSA113.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
(3-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523537
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
(4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523511
(3-methylquinoxalin-2-yl)methyl 2-methylbenzoate
CID 18079246
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8561749
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 135738036
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523498
(3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate
CID 18079292
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 29484062
[2-(2-ethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523500

Frequently Asked Questions

What is the IUPAC name of (3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of (3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 18192272) is (3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for (3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for (3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is Cc1nc2ccccc2nc1COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of (3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is UAGFYSCOCONLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6/c1-11-15(21-14-5-3-2-4-13(14)20-11)10-28-19(23)12-8-17-18(27-7-6-26-17)9-16(12)22(24)25/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of (3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
(3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 381.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 18192272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).