6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C12H7ClF3NO4 — CID 87939485

IUPAC6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)cc(/C=N\O)c2OC1C(F)(F)F
InChIInChI=1S/C12H7ClF3NO4/c13-7-1-5-3-8(11(18)19)10(12(14,15)16)21-9(5)6(2-7)4-17-20/h1-4,10,20H,(H,18,19)/b17-4-
InChIKeyDHLMBMMGSNZWNF-INGKJJEOSA-N
MW321.64 g/mol
LogP2.94
Rot. Bonds2

About 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 87939485) has the molecular formula C12H7ClF3NO4 and a molecular weight of 321.64 g/mol. Its IUPAC name is 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID87939485
Molecular FormulaC12H7ClF3NO4
Molecular Weight321.64 g/mol
Exact Mass321.00
IUPAC Name6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)cc(/C=N\O)c2OC1C(F)(F)F
InChIInChI=1S/C12H7ClF3NO4/c13-7-1-5-3-8(11(18)19)10(12(14,15)16)21-9(5)6(2-7)4-17-20/h1-4,10,20H,(H,18,19)/b17-4-
InChIKeyDHLMBMMGSNZWNF-INGKJJEOSA-N
XLogP2.94
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.64
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid 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

6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9795652
6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9835721
6-chloro-8-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 21883555
6-chloro-2-(trifluoromethyl)-8-vinyl-2H-chromene-3-carboxylic acid
CID 21883567
6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 71509486
(2S)-6-chloro-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 118720947
6-chloro-8-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9879267
6-chloro-8-propan-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9901649
6-Chloro-8-ethyl-2-trifluoromethyl-2H-1-benzopyran-3-carboxylic acid
CID 9966327
Ethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 10199874
(s)-6-Chloro-2-trifluoromethyl-2H-1-benzopyran-3-carboxylic acid
CID 10333811
6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 11279394

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 87939485) is 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(Cl)cc(/C=N\O)c2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is DHLMBMMGSNZWNF-INGKJJEOSA-N. The full InChI is InChI=1S/C12H7ClF3NO4/c13-7-1-5-3-8(11(18)19)10(12(14,15)16)21-9(5)6(2-7)4-17-20/h1-4,10,20H,(H,18,19)/b17-4-.
What are the key properties of 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 321.64 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 87939485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).