formyl 2,3,6-trichlorobenzoate

C8H3Cl3O3 — CID 175136056

IUPACformyl 2,3,6-trichlorobenzoate
SMILESO=COC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C8H3Cl3O3/c9-4-1-2-5(10)7(11)6(4)8(13)14-3-12/h1-3H
InChIKeyQYOBBNDVXRYOGT-UHFFFAOYSA-N
MW253.47 g/mol
LogP2.96
Rot. Bonds2

About formyl 2,3,6-trichlorobenzoate

formyl 2,3,6-trichlorobenzoate (PubChem CID 175136056) has the molecular formula C8H3Cl3O3 and a molecular weight of 253.47 g/mol. Its IUPAC name is formyl 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Nameformyl 2,3,6-trichlorobenzoate
PubChem CID175136056
Molecular FormulaC8H3Cl3O3
Molecular Weight253.47 g/mol
Exact Mass251.91
IUPAC Nameformyl 2,3,6-trichlorobenzoate
SMILESO=COC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C8H3Cl3O3/c9-4-1-2-5(10)7(11)6(4)8(13)14-3-12/h1-3H
InChIKeyQYOBBNDVXRYOGT-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

sodium;formyl 2,3,6-trichlorobenzoate;hydride
CID 175136055
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170397
2-bromo-1-(2,3,6-trichlorophenyl)ethanone
CID 82629678
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
2,3,6-trichloro-N-(4-chlorophenyl)benzamide
CID 19171109
[(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate
CID 2469357
lithium;hydride;phenylphosphanyl-(2,3,6-trichlorophenyl)methanone
CID 173243395
methyl 6-amino-2,3-dichlorobenzoate;hydrochloride
CID 70564288
ethyl 2,6-dichloro-3-methylbenzoate
CID 130783153
(3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate
CID 174951975
2,3,6-trichloro-N-pyridin-4-ylbenzamide
CID 59618030
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 46617014

Frequently Asked Questions

What is the IUPAC name of formyl 2,3,6-trichlorobenzoate?
The IUPAC name of formyl 2,3,6-trichlorobenzoate (CID 175136056) is formyl 2,3,6-trichlorobenzoate.
What is the SMILES notation for formyl 2,3,6-trichlorobenzoate?
The canonical SMILES for formyl 2,3,6-trichlorobenzoate is O=COC(=O)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of formyl 2,3,6-trichlorobenzoate?
The InChIKey is QYOBBNDVXRYOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl3O3/c9-4-1-2-5(10)7(11)6(4)8(13)14-3-12/h1-3H.
What are the key properties of formyl 2,3,6-trichlorobenzoate?
formyl 2,3,6-trichlorobenzoate has a molecular weight of 253.47 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2,3,6-trichlorobenzoate is sourced from PubChem (CID 175136056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).