(3-carboxy-5-nitrophenyl)-trifluoroboranuide

C7H4BF3NO4- — CID 44717204

IUPAC(3-carboxy-5-nitrophenyl)-trifluoroboranuide
SMILESO=C(O)c1cc([N+](=O)[O-])cc([B-](F)(F)F)c1
InChIInChI=1S/C7H4BF3NO4/c9-8(10,11)5-1-4(7(13)14)2-6(3-5)12(15)16/h1-3H,(H,13,14)/q-1
InChIKeyJQLMEMXTDCXTPW-UHFFFAOYSA-N
MW233.92 g/mol
LogP1.35
Rot. Bonds3

About (3-carboxy-5-nitrophenyl)-trifluoroboranuide

(3-carboxy-5-nitrophenyl)-trifluoroboranuide (PubChem CID 44717204) has the molecular formula C7H4BF3NO4- and a molecular weight of 233.92 g/mol. Its IUPAC name is (3-carboxy-5-nitrophenyl)-trifluoroboranuide.

Molecular Properties

Compound Name(3-carboxy-5-nitrophenyl)-trifluoroboranuide
PubChem CID44717204
Molecular FormulaC7H4BF3NO4-
Molecular Weight233.92 g/mol
Exact Mass234.02
IUPAC Name(3-carboxy-5-nitrophenyl)-trifluoroboranuide
SMILESO=C(O)c1cc([N+](=O)[O-])cc([B-](F)(F)F)c1
InChIInChI=1S/C7H4BF3NO4/c9-8(10,11)5-1-4(7(13)14)2-6(3-5)12(15)16/h1-3H,(H,13,14)/q-1
InChIKeyJQLMEMXTDCXTPW-UHFFFAOYSA-N
XLogP1.35
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.92
LogP ≤ 51.35
H-Bond Donors ≤ 51
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'}

Analyze (3-carboxy-5-nitrophenyl)-trifluoroboranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide
CID 44717221
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3,5-dinitrobenzoic acid;piperazine
CID 54602431
3-nitro-5-nitrosobenzoic acid
CID 57413413
3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid
CID 115512505
3-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979
3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid
CID 3958102
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
3-(2,3-difluorophenyl)-5-nitrobenzoic acid
CID 53225943
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002
CID 70615376
CID 70615376
3,5-dinitrobenzoic acid;4-iodoaniline
CID 139205454

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-5-nitrophenyl)-trifluoroboranuide?
The IUPAC name of (3-carboxy-5-nitrophenyl)-trifluoroboranuide (CID 44717204) is (3-carboxy-5-nitrophenyl)-trifluoroboranuide.
What is the SMILES notation for (3-carboxy-5-nitrophenyl)-trifluoroboranuide?
The canonical SMILES for (3-carboxy-5-nitrophenyl)-trifluoroboranuide is O=C(O)c1cc([N+](=O)[O-])cc([B-](F)(F)F)c1.
What is the InChIKey of (3-carboxy-5-nitrophenyl)-trifluoroboranuide?
The InChIKey is JQLMEMXTDCXTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BF3NO4/c9-8(10,11)5-1-4(7(13)14)2-6(3-5)12(15)16/h1-3H,(H,13,14)/q-1.
What are the key properties of (3-carboxy-5-nitrophenyl)-trifluoroboranuide?
(3-carboxy-5-nitrophenyl)-trifluoroboranuide has a molecular weight of 233.92 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-5-nitrophenyl)-trifluoroboranuide is sourced from PubChem (CID 44717204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).