trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide

C10H7BF3N2O3- — CID 116525706

IUPACtrifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide
SMILESO=[N+]([O-])c1ccc(OC[B-](F)(F)F)c2cccnc12
InChIInChI=1S/C10H7BF3N2O3/c12-11(13,14)6-19-9-4-3-8(16(17)18)10-7(9)2-1-5-15-10/h1-5H,6H2/q-1
InChIKeyWVLKLESVOMLCBA-UHFFFAOYSA-N
MW270.98 g/mol
LogP2.91
Rot. Bonds4

About trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide

trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide (PubChem CID 116525706) has the molecular formula C10H7BF3N2O3- and a molecular weight of 270.98 g/mol. Its IUPAC name is trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide
PubChem CID116525706
Molecular FormulaC10H7BF3N2O3-
Molecular Weight270.98 g/mol
Exact Mass271.05
IUPAC Nametrifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide
SMILESO=[N+]([O-])c1ccc(OC[B-](F)(F)F)c2cccnc12
InChIInChI=1S/C10H7BF3N2O3/c12-11(13,14)6-19-9-4-3-8(16(17)18)10-7(9)2-1-5-15-10/h1-5H,6H2/q-1
InChIKeyWVLKLESVOMLCBA-UHFFFAOYSA-N
XLogP2.91
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.98
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline
CID 116525103
3-(8-nitroquinolin-5-yl)oxypropane-1,2-diol
CID 116525665
(8-nitroquinolin-5-yl) carbonochloridate
CID 116525781
2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid
CID 116524918
3-(8-nitroquinolin-5-yl)oxypropanehydrazide
CID 116525701
4-(8-nitroquinolin-5-yl)oxyaniline
CID 8002854
2-(8-nitroquinolin-5-yl)oxyaniline
CID 61027570
1-(ethylamino)-3-(8-nitroquinolin-5-yl)oxypropan-2-ol
CID 116525049
5-(8-nitroquinolin-5-yl)oxypyrazin-2-amine
CID 116525775
8-nitro-5-[3-(trifluoromethyl)phenoxy]quinoline
CID 164876680
5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline
CID 116525723
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide?
The IUPAC name of trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide (CID 116525706) is trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide.
What is the SMILES notation for trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide?
The canonical SMILES for trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide is O=[N+]([O-])c1ccc(OC[B-](F)(F)F)c2cccnc12.
What is the InChIKey of trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide?
The InChIKey is WVLKLESVOMLCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BF3N2O3/c12-11(13,14)6-19-9-4-3-8(16(17)18)10-7(9)2-1-5-15-10/h1-5H,6H2/q-1.
What are the key properties of trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide?
trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide has a molecular weight of 270.98 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide is sourced from PubChem (CID 116525706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).