ethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate

C16H12N2O6 — CID 20563043

IUPACethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2oc3ccc([N+](=O)[O-])cc3c(=O)c2nc1C
InChIInChI=1S/C16H12N2O6/c1-3-23-16(20)10-7-13-14(17-8(10)2)15(19)11-6-9(18(21)22)4-5-12(11)24-13/h4-7H,3H2,1-2H3
InChIKeyGQXKKQPOSMOEJD-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.73
Rot. Bonds3

About ethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate

ethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate (PubChem CID 20563043) has the molecular formula C16H12N2O6 and a molecular weight of 328.28 g/mol. Its IUPAC name is ethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate
PubChem CID20563043
Molecular FormulaC16H12N2O6
Molecular Weight328.28 g/mol
Exact Mass328.07
IUPAC Nameethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2oc3ccc([N+](=O)[O-])cc3c(=O)c2nc1C
InChIInChI=1S/C16H12N2O6/c1-3-23-16(20)10-7-13-14(17-8(10)2)15(19)11-6-9(18(21)22)4-5-12(11)24-13/h4-7H,3H2,1-2H3
InChIKeyGQXKKQPOSMOEJD-UHFFFAOYSA-N
XLogP2.73
TPSA112.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.73
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616
ethyl 2-amino-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate
CID 20563035
ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
CID 132514498
ethyl 7-nitro-2-oxochromene-3-carboxylate
CID 3027556
ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate
CID 20798386
ethyl 2,5-bis(4-nitrophenyl)furan-3-carboxylate
CID 44632724
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
(4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate
CID 174985486
ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate
CID 139673192
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate (CID 20563043) is ethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate is CCOC(=O)c1cc2oc3ccc([N+](=O)[O-])cc3c(=O)c2nc1C.
What is the InChIKey of ethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate?
The InChIKey is GQXKKQPOSMOEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6/c1-3-23-16(20)10-7-13-14(17-8(10)2)15(19)11-6-9(18(21)22)4-5-12(11)24-13/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate?
ethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate has a molecular weight of 328.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 20563043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).