2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate

C17H16N2O8 — CID 164677009

IUPAC2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate
SMILESCCOC(=O)c1nc2ccc([N+](=O)[O-])cc2c(C(=O)OC)c1C(=O)OCC
InChIInChI=1S/C17H16N2O8/c1-4-26-16(21)13-12(15(20)25-3)10-8-9(19(23)24)6-7-11(10)18-14(13)17(22)27-5-2/h6-8H,4-5H2,1-3H3
InChIKeyPQRCXLBCEWNWRO-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.28
Rot. Bonds6

About 2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate

2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate (PubChem CID 164677009) has the molecular formula C17H16N2O8 and a molecular weight of 376.32 g/mol. Its IUPAC name is 2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate.

Molecular Properties

Compound Name2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate
PubChem CID164677009
Molecular FormulaC17H16N2O8
Molecular Weight376.32 g/mol
Exact Mass376.09
IUPAC Name2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate
SMILESCCOC(=O)c1nc2ccc([N+](=O)[O-])cc2c(C(=O)OC)c1C(=O)OCC
InChIInChI=1S/C17H16N2O8/c1-4-26-16(21)13-12(15(20)25-3)10-8-9(19(23)24)6-7-11(10)18-14(13)17(22)27-5-2/h6-8H,4-5H2,1-3H3
InChIKeyPQRCXLBCEWNWRO-UHFFFAOYSA-N
XLogP2.28
TPSA134.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate
CID 139673192
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624
ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate
CID 7893499
ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-7-nitroquinoline-3-carboxylate
CID 167448709
ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate
CID 3783543
ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616
3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 10071515
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate
CID 6420649
ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate
CID 176908694
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158
5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate
CID 4738285

Frequently Asked Questions

What is the IUPAC name of 2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate?
The IUPAC name of 2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate (CID 164677009) is 2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate.
What is the SMILES notation for 2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate?
The canonical SMILES for 2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate is CCOC(=O)c1nc2ccc([N+](=O)[O-])cc2c(C(=O)OC)c1C(=O)OCC.
What is the InChIKey of 2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate?
The InChIKey is PQRCXLBCEWNWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O8/c1-4-26-16(21)13-12(15(20)25-3)10-8-9(19(23)24)6-7-11(10)18-14(13)17(22)27-5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate?
2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate has a molecular weight of 376.32 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate is sourced from PubChem (CID 164677009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).