6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate

C36H37Br2ClF2N4O10 — CID 167702190

IUPAC6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate
SMILESCCOCC1CC(C(=O)OC)(c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)C1.CCOCC1CC(C(=O)OC)C1.O=[N+]([O-])c1cnc2cc(F)c(Br)cc2c1Cl
InChIInChI=1S/C18H18BrFN2O5.C9H3BrClFN2O2.C9H16O3/c1-3-27-9-10-6-18(7-10,17(23)26-2)16-11-4-12(19)13(20)5-14(11)21-8-15(16)22(24)25;10-5-1-4-7(2-6(5)12)13-3-8(9(4)11)14(15)16;1-3-12-6-7-4-8(5-7)9(10)11-2/h4-5,8,10H,3,6-7,9H2,1-2H3;1-3H;7-8H,3-6H2,1-2H3
InChIKeyYODODJCHDWVLKF-UHFFFAOYSA-N
MW918.97 g/mol
LogP8.82
Rot. Bonds11

About 6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate

6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate (PubChem CID 167702190) has the molecular formula C36H37Br2ClF2N4O10 and a molecular weight of 918.97 g/mol. Its IUPAC name is 6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Name6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate
PubChem CID167702190
Molecular FormulaC36H37Br2ClF2N4O10
Molecular Weight918.97 g/mol
Exact Mass916.05
IUPAC Name6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate
SMILESCCOCC1CC(C(=O)OC)(c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)C1.CCOCC1CC(C(=O)OC)C1.O=[N+]([O-])c1cnc2cc(F)c(Br)cc2c1Cl
InChIInChI=1S/C18H18BrFN2O5.C9H3BrClFN2O2.C9H16O3/c1-3-27-9-10-6-18(7-10,17(23)26-2)16-11-4-12(19)13(20)5-14(11)21-8-15(16)22(24)25;10-5-1-4-7(2-6(5)12)13-3-8(9(4)11)14(15)16;1-3-12-6-7-4-8(5-7)9(10)11-2/h4-5,8,10H,3,6-7,9H2,1-2H3;1-3H;7-8H,3-6H2,1-2H3
InChIKeyYODODJCHDWVLKF-UHFFFAOYSA-N
XLogP8.82
TPSA183.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.97
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 165373842
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 146212116
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate
CID 165373848
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate
CID 165373936
[3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate
CID 153353237
methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate
CID 169128533
4-chloro-6-ethoxy-3-nitroquinoline
CID 102614031
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
CID 66110126
[2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate
CID 175336447
6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine
CID 122589387
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694519
4-chloro-6-methyl-3-nitro-1,7-naphthyridine
CID 167583843

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate?
The IUPAC name of 6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate (CID 167702190) is 6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate.
What is the SMILES notation for 6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate?
The canonical SMILES for 6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate is CCOCC1CC(C(=O)OC)(c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)C1.CCOCC1CC(C(=O)OC)C1.O=[N+]([O-])c1cnc2cc(F)c(Br)cc2c1Cl.
What is the InChIKey of 6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate?
The InChIKey is YODODJCHDWVLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O5.C9H3BrClFN2O2.C9H16O3/c1-3-27-9-10-6-18(7-10,17(23)26-2)16-11-4-12(19)13(20)5-14(11)21-8-15(16)22(24)25;10-5-1-4-7(2-6(5)12)13-3-8(9(4)11)14(15)16;1-3-12-6-7-4-8(5-7)9(10)11-2/h4-5,8,10H,3,6-7,9H2,1-2H3;1-3H;7-8H,3-6H2,1-2H3.
What are the key properties of 6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate?
6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate has a molecular weight of 918.97 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 167702190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).