3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate

C20H17N3O7 — CID 23732315

IUPAC3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C20H17N3O7/c1-3-30-20(26)14-10-21-15-6-4-11(19(25)29-2)8-13(15)18(14)22-16-9-12(23(27)28)5-7-17(16)24/h4-10,24H,3H2,1-2H3,(H,21,22)
InChIKeyNPRBWOIUHJDCJS-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.56
Rot. Bonds6

About 3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate

3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate (PubChem CID 23732315) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate
PubChem CID23732315
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C20H17N3O7/c1-3-30-20(26)14-10-21-15-6-4-11(19(25)29-2)8-13(15)18(14)22-16-9-12(23(27)28)5-7-17(16)24/h4-10,24H,3H2,1-2H3,(H,21,22)
InChIKeyNPRBWOIUHJDCJS-UHFFFAOYSA-N
XLogP3.56
TPSA140.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate
CID 155367892
3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate
CID 1187581
ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate
CID 3783543
ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate
CID 3319460
3-O-ethyl 6-O-methyl 4-[2-(dimethylamino)ethylamino]quinoline-3,6-dicarboxylate
CID 725474
ethyl 4-(4-methoxycarbonylanilino)-6-methylquinoline-3-carboxylate
CID 1180834
diethyl 4-(3,5-dichloroanilino)quinoline-3,6-dicarboxylate
CID 23878770
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
ethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258474
3-O-ethyl 7-O-methyl 4-(methylamino)quinoline-3,7-dicarboxylate
CID 46397906
3-O-ethyl 6-O-propan-2-yl 4-(2,3-dimethylanilino)quinoline-3,6-dicarboxylate
CID 17016475
diethyl 4-[2-(dimethylamino)ethylamino]quinoline-3,6-dicarboxylate
CID 1078338

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate (CID 23732315) is 3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate is CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate?
The InChIKey is NPRBWOIUHJDCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-3-30-20(26)14-10-21-15-6-4-11(19(25)29-2)8-13(15)18(14)22-16-9-12(23(27)28)5-7-17(16)24/h4-10,24H,3H2,1-2H3,(H,21,22).
What are the key properties of 3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate has a molecular weight of 411.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate is sourced from PubChem (CID 23732315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).