2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid

C16H6Cl4F2N2O5 — CID 158859238

IUPAC2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid
SMILESN#Cc1c(Cl)c(F)cc(C(=O)O)c1Cl.O=C(O)c1cc(F)c(Cl)c(C=NO)c1Cl
InChIInChI=1S/C8H4Cl2FNO3.C8H2Cl2FNO2/c9-6-3(8(13)14)1-5(11)7(10)4(6)2-12-15;9-6-3(8(13)14)1-5(11)7(10)4(6)2-12/h1-2,15H,(H,13,14);1H,(H,13,14)
InChIKeyJALHZOTWDQGCSF-UHFFFAOYSA-N
MW486.04 g/mol
LogP5.34
Rot. Bonds3

About 2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid

2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid (PubChem CID 158859238) has the molecular formula C16H6Cl4F2N2O5 and a molecular weight of 486.04 g/mol. Its IUPAC name is 2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid
PubChem CID158859238
Molecular FormulaC16H6Cl4F2N2O5
Molecular Weight486.04 g/mol
Exact Mass483.90
IUPAC Name2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid
SMILESN#Cc1c(Cl)c(F)cc(C(=O)O)c1Cl.O=C(O)c1cc(F)c(Cl)c(C=NO)c1Cl
InChIInChI=1S/C8H4Cl2FNO3.C8H2Cl2FNO2/c9-6-3(8(13)14)1-5(11)7(10)4(6)2-12-15;9-6-3(8(13)14)1-5(11)7(10)4(6)2-12/h1-2,15H,(H,13,14);1H,(H,13,14)
InChIKeyJALHZOTWDQGCSF-UHFFFAOYSA-N
XLogP5.34
TPSA130.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.04
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid?
The IUPAC name of 2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid (CID 158859238) is 2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid.
What is the SMILES notation for 2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid?
The canonical SMILES for 2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid is N#Cc1c(Cl)c(F)cc(C(=O)O)c1Cl.O=C(O)c1cc(F)c(Cl)c(C=NO)c1Cl.
What is the InChIKey of 2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid?
The InChIKey is JALHZOTWDQGCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2FNO3.C8H2Cl2FNO2/c9-6-3(8(13)14)1-5(11)7(10)4(6)2-12-15;9-6-3(8(13)14)1-5(11)7(10)4(6)2-12/h1-2,15H,(H,13,14);1H,(H,13,14).
What are the key properties of 2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid?
2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid has a molecular weight of 486.04 g/mol, XLogP of 5.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid is sourced from PubChem (CID 158859238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).