(3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride

C15H16Cl2F2N2O6 — CID 162204474

IUPAC(3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride
SMILESC.Cl.O=C(O)c1cc(F)cc([N+](=O)[O-])c1.[Cl-].[NH3+]c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C7H4FNO4.C7H6FNO2.CH4.2ClH/c8-5-1-4(7(10)11)2-6(3-5)9(12)13;8-5-1-4(7(10)11)2-6(9)3-5;;;/h1-3H,(H,10,11);1-3H,9H2,(H,10,11);1H4;2*1H
InChIKeyONXVRPIWTAHPKS-UHFFFAOYSA-N
MW429.20 g/mol
LogP-0.11
Rot. Bonds3

About (3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride

(3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride (PubChem CID 162204474) has the molecular formula C15H16Cl2F2N2O6 and a molecular weight of 429.20 g/mol. Its IUPAC name is (3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride.

Molecular Properties

Compound Name(3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride
PubChem CID162204474
Molecular FormulaC15H16Cl2F2N2O6
Molecular Weight429.20 g/mol
Exact Mass428.04
IUPAC Name(3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride
SMILESC.Cl.O=C(O)c1cc(F)cc([N+](=O)[O-])c1.[Cl-].[NH3+]c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C7H4FNO4.C7H6FNO2.CH4.2ClH/c8-5-1-4(7(10)11)2-6(3-5)9(12)13;8-5-1-4(7(10)11)2-6(9)3-5;;;/h1-3H,(H,10,11);1-3H,9H2,(H,10,11);1H4;2*1H
InChIKeyONXVRPIWTAHPKS-UHFFFAOYSA-N
XLogP-0.11
TPSA145.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.20
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride?
The IUPAC name of (3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride (CID 162204474) is (3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride.
What is the SMILES notation for (3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride?
The canonical SMILES for (3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride is C.Cl.O=C(O)c1cc(F)cc([N+](=O)[O-])c1.[Cl-].[NH3+]c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of (3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride?
The InChIKey is ONXVRPIWTAHPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4FNO4.C7H6FNO2.CH4.2ClH/c8-5-1-4(7(10)11)2-6(3-5)9(12)13;8-5-1-4(7(10)11)2-6(9)3-5;;;/h1-3H,(H,10,11);1-3H,9H2,(H,10,11);1H4;2*1H.
What are the key properties of (3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride?
(3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride has a molecular weight of 429.20 g/mol, XLogP of -0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-5-fluorophenyl)azanium;3-fluoro-5-nitrobenzoic acid;methane;chloride;hydrochloride is sourced from PubChem (CID 162204474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).