(5-carboxy-3-chloro-2,4-difluorophenyl)-oxidoazanium iodide

C7H4ClF2INO3- — CID 163774023

IUPAC(5-carboxy-3-chloro-2,4-difluorophenyl)-oxidoazanium iodide
SMILESO=C(O)c1cc([NH2+][O-])c(F)c(Cl)c1F.[I-]
InChIInChI=1S/C7H4ClF2NO3.HI/c8-4-5(9)2(7(12)13)1-3(11-14)6(4)10;/h1H,11H2,(H,12,13);1H/p-1
InChIKeyCWXPYUDBEPOHRV-UHFFFAOYSA-M
MW350.47 g/mol
LogP-1.99
Rot. Bonds2

About (5-carboxy-3-chloro-2,4-difluorophenyl)-oxidoazanium iodide

(5-carboxy-3-chloro-2,4-difluorophenyl)-oxidoazanium iodide (PubChem CID 163774023) has the molecular formula C7H4ClF2INO3- and a molecular weight of 350.47 g/mol. Its IUPAC name is (5-carboxy-3-chloro-2,4-difluorophenyl)-oxidoazanium iodide.

Molecular Properties

Compound Name(5-carboxy-3-chloro-2,4-difluorophenyl)-oxidoazanium iodide
PubChem CID163774023
Molecular FormulaC7H4ClF2INO3-
Molecular Weight350.47 g/mol
Exact Mass349.89
IUPAC Name(5-carboxy-3-chloro-2,4-difluorophenyl)-oxidoazanium iodide
SMILESO=C(O)c1cc([NH2+][O-])c(F)c(Cl)c1F.[I-]
InChIInChI=1S/C7H4ClF2NO3.HI/c8-4-5(9)2(7(12)13)1-3(11-14)6(4)10;/h1H,11H2,(H,12,13);1H/p-1
InChIKeyCWXPYUDBEPOHRV-UHFFFAOYSA-M
XLogP-1.99
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2,4-difluoro-5-sulfinobenzoic acid
CID 165454529
3-chloro-2,5-difluoro-4-methylbenzoic acid
CID 170274339
5-amino-3-chloro-2-fluoro-4-hydroxybenzoic acid
CID 84673726
2,4,5-trichloro-3-fluorobenzoic acid
CID 23173056
4,5-dichloro-2-fluoro-3-methylbenzoic acid
CID 155293772
3-chloro-2-fluoro-4-hydroxybenzoic acid
CID 11735652
4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid
CID 155684201
5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid
CID 53430759
3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid
CID 59591393
5-chloro-2-fluoro-3-methylbenzoic acid
CID 79002360
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514

Frequently Asked Questions

What is the IUPAC name of (5-carboxy-3-chloro-2,4-difluorophenyl)-oxidoazanium iodide?
The IUPAC name of (5-carboxy-3-chloro-2,4-difluorophenyl)-oxidoazanium iodide (CID 163774023) is (5-carboxy-3-chloro-2,4-difluorophenyl)-oxidoazanium iodide.
What is the SMILES notation for (5-carboxy-3-chloro-2,4-difluorophenyl)-oxidoazanium iodide?
The canonical SMILES for (5-carboxy-3-chloro-2,4-difluorophenyl)-oxidoazanium iodide is O=C(O)c1cc([NH2+][O-])c(F)c(Cl)c1F.[I-].
What is the InChIKey of (5-carboxy-3-chloro-2,4-difluorophenyl)-oxidoazanium iodide?
The InChIKey is CWXPYUDBEPOHRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4ClF2NO3.HI/c8-4-5(9)2(7(12)13)1-3(11-14)6(4)10;/h1H,11H2,(H,12,13);1H/p-1.
What are the key properties of (5-carboxy-3-chloro-2,4-difluorophenyl)-oxidoazanium iodide?
(5-carboxy-3-chloro-2,4-difluorophenyl)-oxidoazanium iodide has a molecular weight of 350.47 g/mol, XLogP of -1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carboxy-3-chloro-2,4-difluorophenyl)-oxidoazanium iodide is sourced from PubChem (CID 163774023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).