3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid

C15H11ClFNO5 — CID 123786714

IUPAC3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(CC(O)c2c(F)cccc2Cl)c1
InChIInChI=1S/C15H11ClFNO5/c16-10-2-1-3-11(17)14(10)13(19)7-9-6-8(15(20)21)4-5-12(9)18(22)23/h1-6,13,19H,7H2,(H,20,21)
InChIKeyBBANHLXXKFGYGC-UHFFFAOYSA-N
MW339.71 g/mol
LogP3.36
Rot. Bonds5

About 3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid

3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid (PubChem CID 123786714) has the molecular formula C15H11ClFNO5 and a molecular weight of 339.71 g/mol. Its IUPAC name is 3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid
PubChem CID123786714
Molecular FormulaC15H11ClFNO5
Molecular Weight339.71 g/mol
Exact Mass339.03
IUPAC Name3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(CC(O)c2c(F)cccc2Cl)c1
InChIInChI=1S/C15H11ClFNO5/c16-10-2-1-3-11(17)14(10)13(19)7-9-6-8(15(20)21)4-5-12(9)18(22)23/h1-6,13,19H,7H2,(H,20,21)
InChIKeyBBANHLXXKFGYGC-UHFFFAOYSA-N
XLogP3.36
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.71
LogP ≤ 53.36
H-Bond Donors ≤ 52
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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Related Compounds

3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid
CID 116688858
1-(2-chloro-6-fluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanol
CID 114851983
1-(2-chloro-6-fluorophenyl)-2-[5-(2-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-nitrophenyl]ethanol
CID 67042492
2-(3-chloro-2-fluorophenyl)-1-(2,6-difluorophenyl)ethanol
CID 82802615
(3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid
CID 94425333
4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555186
3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid
CID 82777157
1-(2-chloro-6-fluorophenyl)-2-(4-chlorophenyl)ethanol
CID 63016942
2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid
CID 175705860
2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 82139950
3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
CID 114790124
3-(2-chloro-6-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823544

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid?
The IUPAC name of 3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid (CID 123786714) is 3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid?
The canonical SMILES for 3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(CC(O)c2c(F)cccc2Cl)c1.
What is the InChIKey of 3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid?
The InChIKey is BBANHLXXKFGYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO5/c16-10-2-1-3-11(17)14(10)13(19)7-9-6-8(15(20)21)4-5-12(9)18(22)23/h1-6,13,19H,7H2,(H,20,21).
What are the key properties of 3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid?
3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid has a molecular weight of 339.71 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid is sourced from PubChem (CID 123786714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).