potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide

C9H7BF3KN2O2 — CID 114936019

IUPACpotassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide
SMILESO=[N+]([O-])c1cccc2ccn(C[B-](F)(F)F)c12.[K+]
InChIInChI=1S/C9H7BF3N2O2.K/c11-10(12,13)6-14-5-4-7-2-1-3-8(9(7)14)15(16)17;/h1-5H,6H2;/q-1;+1
InChIKeyYAJDSFJZSFEDQV-UHFFFAOYSA-N
MW282.07 g/mol
LogP-0.06
Rot. Bonds3

About potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide

potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide (PubChem CID 114936019) has the molecular formula C9H7BF3KN2O2 and a molecular weight of 282.07 g/mol. Its IUPAC name is potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide
PubChem CID114936019
Molecular FormulaC9H7BF3KN2O2
Molecular Weight282.07 g/mol
Exact Mass282.02
IUPAC Namepotassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide
SMILESO=[N+]([O-])c1cccc2ccn(C[B-](F)(F)F)c12.[K+]
InChIInChI=1S/C9H7BF3N2O2.K/c11-10(12,13)6-14-5-4-7-2-1-3-8(9(7)14)15(16)17;/h1-5H,6H2;/q-1;+1
InChIKeyYAJDSFJZSFEDQV-UHFFFAOYSA-N
XLogP-0.06
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.07
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(2-methylprop-2-enyl)-7-nitroindole
CID 114936103
1-but-3-enyl-7-nitroindole
CID 114936238
potassium (7-chloroindol-1-yl)methyl-trifluoroboranuide
CID 103474693
1-[(2,6-dichlorophenyl)methyl]-7-nitroindole
CID 114936176
6-(7-nitroindol-1-yl)hexan-1-ol
CID 107707117
(Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid
CID 114935542
1-[(3,5-dimethylphenyl)methyl]-7-nitroindole
CID 114936071
1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole
CID 114936134
1-(3-methylsulfonylpropyl)-7-nitroindole
CID 115874242
1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole
CID 105375371
1-(3,3-diethoxypropyl)-7-nitroindole
CID 114936003
1-[(2,5-dichlorophenyl)methyl]-7-nitroindole
CID 114936220

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide?
The IUPAC name of potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide (CID 114936019) is potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide.
What is the SMILES notation for potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide?
The canonical SMILES for potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide is O=[N+]([O-])c1cccc2ccn(C[B-](F)(F)F)c12.[K+].
What is the InChIKey of potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide?
The InChIKey is YAJDSFJZSFEDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BF3N2O2.K/c11-10(12,13)6-14-5-4-7-2-1-3-8(9(7)14)15(16)17;/h1-5H,6H2;/q-1;+1.
What are the key properties of potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide?
potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide has a molecular weight of 282.07 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide is sourced from PubChem (CID 114936019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).