potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide

C8H6BF3KNO4 — CID 44717221

IUPACpotassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide
SMILESCOC(=O)c1cc([N+](=O)[O-])cc([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C8H6BF3NO4.K/c1-17-8(14)5-2-6(9(10,11)12)4-7(3-5)13(15)16;/h2-4H,1H3;/q-1;+1
InChIKeyJIKFIMLHTHLRJE-UHFFFAOYSA-N
MW287.04 g/mol
LogP-1.56
Rot. Bonds3

About potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide

potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide (PubChem CID 44717221) has the molecular formula C8H6BF3KNO4 and a molecular weight of 287.04 g/mol. Its IUPAC name is potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide.

Molecular Properties

Compound Namepotassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide
PubChem CID44717221
Molecular FormulaC8H6BF3KNO4
Molecular Weight287.04 g/mol
Exact Mass287.00
IUPAC Namepotassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide
SMILESCOC(=O)c1cc([N+](=O)[O-])cc([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C8H6BF3NO4.K/c1-17-8(14)5-2-6(9(10,11)12)4-7(3-5)13(15)16;/h2-4H,1H3;/q-1;+1
InChIKeyJIKFIMLHTHLRJE-UHFFFAOYSA-N
XLogP-1.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.04
LogP ≤ 5-1.56
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

(3-carboxy-5-nitrophenyl)-trifluoroboranuide
CID 44717204
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
CID 57465046
CID 57465046
methyl 3-chlorosulfonyl-5-nitrobenzoate
CID 43436723
methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate
CID 115512405
methyl 3-(2-fluoro-5-methylphenyl)-5-nitrobenzoate
CID 115512386
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate
CID 75488454
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide?
The IUPAC name of potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide (CID 44717221) is potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide.
What is the SMILES notation for potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide?
The canonical SMILES for potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide is COC(=O)c1cc([N+](=O)[O-])cc([B-](F)(F)F)c1.[K+].
What is the InChIKey of potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide?
The InChIKey is JIKFIMLHTHLRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BF3NO4.K/c1-17-8(14)5-2-6(9(10,11)12)4-7(3-5)13(15)16;/h2-4H,1H3;/q-1;+1.
What are the key properties of potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide?
potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide has a molecular weight of 287.04 g/mol, XLogP of -1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide is sourced from PubChem (CID 44717221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).