methyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate

C13H8N2O6 — CID 164562175

IUPACmethyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate
SMILESCOC(=O)c1cc2c(cc1[N+](=O)[O-])Oc1cccnc1O2
InChIInChI=1S/C13H8N2O6/c1-19-13(16)7-5-10-11(6-8(7)15(17)18)20-9-3-2-4-14-12(9)21-10/h2-6H,1H3
InChIKeyGOTATWSXXXHCJS-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.67
Rot. Bonds2

About methyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate

methyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate (PubChem CID 164562175) has the molecular formula C13H8N2O6 and a molecular weight of 288.22 g/mol. Its IUPAC name is methyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate
PubChem CID164562175
Molecular FormulaC13H8N2O6
Molecular Weight288.22 g/mol
Exact Mass288.04
IUPAC Namemethyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate
SMILESCOC(=O)c1cc2c(cc1[N+](=O)[O-])Oc1cccnc1O2
InChIInChI=1S/C13H8N2O6/c1-19-13(16)7-5-10-11(6-8(7)15(17)18)20-9-3-2-4-14-12(9)21-10/h2-6H,1H3
InChIKeyGOTATWSXXXHCJS-UHFFFAOYSA-N
XLogP2.67
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,8-dinitro-[1,4]benzodioxino[3,2-b]pyridine
CID 10107435
methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate
CID 71471192
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate
CID 90819831
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
methyl 2-nitro-5-pyrazol-1-ylbenzoate
CID 58565081
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate
CID 135024818
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate
CID 158112474
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491

Frequently Asked Questions

What is the IUPAC name of methyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate?
The IUPAC name of methyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate (CID 164562175) is methyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate.
What is the SMILES notation for methyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate?
The canonical SMILES for methyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate is COC(=O)c1cc2c(cc1[N+](=O)[O-])Oc1cccnc1O2.
What is the InChIKey of methyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate?
The InChIKey is GOTATWSXXXHCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O6/c1-19-13(16)7-5-10-11(6-8(7)15(17)18)20-9-3-2-4-14-12(9)21-10/h2-6H,1H3.
What are the key properties of methyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate?
methyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate has a molecular weight of 288.22 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-nitro-[1,4]benzodioxino[3,2-b]pyridine-8-carboxylate is sourced from PubChem (CID 164562175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).