diazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate

C8H9ClF2N2O4 — CID 139754124

IUPACdiazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate
SMILESO=C([O-])c1cc(Cl)c(F)c(C(=O)[O-])c1F.[NH4+].[NH4+]
InChIInChI=1S/C8H3ClF2O4.2H3N/c9-3-1-2(7(12)13)5(10)4(6(3)11)8(14)15;;/h1H,(H,12,13)(H,14,15);2*1H3
InChIKeyNACMHEZSMGNLHY-UHFFFAOYSA-N
MW270.62 g/mol
LogP0.10
Rot. Bonds2

About diazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate

diazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate (PubChem CID 139754124) has the molecular formula C8H9ClF2N2O4 and a molecular weight of 270.62 g/mol. Its IUPAC name is diazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate
PubChem CID139754124
Molecular FormulaC8H9ClF2N2O4
Molecular Weight270.62 g/mol
Exact Mass270.02
IUPAC Namediazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate
SMILESO=C([O-])c1cc(Cl)c(F)c(C(=O)[O-])c1F.[NH4+].[NH4+]
InChIInChI=1S/C8H3ClF2O4.2H3N/c9-3-1-2(7(12)13)5(10)4(6(3)11)8(14)15;;/h1H,(H,12,13)(H,14,15);2*1H3
InChIKeyNACMHEZSMGNLHY-UHFFFAOYSA-N
XLogP0.10
TPSA153.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.62
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze diazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate 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

sodium 2,4-dichloro-5-fluorobenzoate
CID 154641666
disodium;3,5-dichlorophthalate
CID 101143275
sodium 2,3,4,5-tetrafluorobenzoate
CID 23675288
sodium;2,3,4,5,6-pentafluorobenzoate;hydrate
CID 155734252
tetraazanium;benzene-1,2,3,4-tetracarboxylate
CID 69282657
tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
1-(5-chloro-4-fluoro-2-hydroxy-3-methylphenyl)ethanone
CID 89425768
sodium 2,6-dichloro-3-fluorobenzoate
CID 171476400
sodium 2-chloro-3,5-difluorobenzoate
CID 170998565
4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963
sodium 2-chloro-3,4-difluorobenzoate
CID 170998564
2,3,5-trichloro-6-fluorobenzoic acid
CID 142663386

Frequently Asked Questions

What is the IUPAC name of diazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate?
The IUPAC name of diazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate (CID 139754124) is diazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate.
What is the SMILES notation for diazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate?
The canonical SMILES for diazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate is O=C([O-])c1cc(Cl)c(F)c(C(=O)[O-])c1F.[NH4+].[NH4+].
What is the InChIKey of diazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate?
The InChIKey is NACMHEZSMGNLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF2O4.2H3N/c9-3-1-2(7(12)13)5(10)4(6(3)11)8(14)15;;/h1H,(H,12,13)(H,14,15);2*1H3.
What are the key properties of diazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate?
diazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate has a molecular weight of 270.62 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate is sourced from PubChem (CID 139754124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).