(4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid

C11H14F3N2O7S+ — CID 87200145

IUPAC(4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
SMILESC[N+](C)(C)c1ccc(C(=O)O)cc1[N+](=O)[O-].O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H12N2O4.CHF3O3S/c1-12(2,3)9-5-4-7(10(13)14)6-8(9)11(15)16;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7)/p+1
InChIKeyNXQHRQOWYHOWNM-UHFFFAOYSA-O
MW375.30 g/mol
LogP1.88
Rot. Bonds3

About (4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid

(4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid (PubChem CID 87200145) has the molecular formula C11H14F3N2O7S+ and a molecular weight of 375.30 g/mol. Its IUPAC name is (4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name(4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
PubChem CID87200145
Molecular FormulaC11H14F3N2O7S+
Molecular Weight375.30 g/mol
Exact Mass375.05
IUPAC Name(4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
SMILESC[N+](C)(C)c1ccc(C(=O)O)cc1[N+](=O)[O-].O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H12N2O4.CHF3O3S/c1-12(2,3)9-5-4-7(10(13)14)6-8(9)11(15)16;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7)/p+1
InChIKeyNXQHRQOWYHOWNM-UHFFFAOYSA-O
XLogP1.88
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200167
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
3-nitro-4-(sulfomethyl)benzoic acid
CID 150507299
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
3-(1-fluoroethyl)-4-nitrobenzoic acid
CID 174733144
4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfonyl-3-nitrobenzoic acid
CID 87995060
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid
CID 2794568
4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid
CID 104517472
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917

Frequently Asked Questions

What is the IUPAC name of (4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid?
The IUPAC name of (4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid (CID 87200145) is (4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid.
What is the SMILES notation for (4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid?
The canonical SMILES for (4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid is C[N+](C)(C)c1ccc(C(=O)O)cc1[N+](=O)[O-].O=S(=O)(O)C(F)(F)F.
What is the InChIKey of (4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid?
The InChIKey is NXQHRQOWYHOWNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N2O4.CHF3O3S/c1-12(2,3)9-5-4-7(10(13)14)6-8(9)11(15)16;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7)/p+1.
What are the key properties of (4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid?
(4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid has a molecular weight of 375.30 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 87200145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).