methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate

C9H5Cl4NO4 — CID 71506602

IUPACmethyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate
SMILESCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)NO
InChIInChI=1S/C9H5Cl4NO4/c1-18-9(16)3-2(8(15)14-17)4(10)6(12)7(13)5(3)11/h17H,1H3,(H,14,15)
InChIKeySXCXBXODDJFJHJ-UHFFFAOYSA-N
MW332.95 g/mol
LogP3.21
Rot. Bonds2

About methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate

methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate (PubChem CID 71506602) has the molecular formula C9H5Cl4NO4 and a molecular weight of 332.95 g/mol. Its IUPAC name is methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate
PubChem CID71506602
Molecular FormulaC9H5Cl4NO4
Molecular Weight332.95 g/mol
Exact Mass330.90
IUPAC Namemethyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate
SMILESCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)NO
InChIInChI=1S/C9H5Cl4NO4/c1-18-9(16)3-2(8(15)14-17)4(10)6(12)7(13)5(3)11/h17H,1H3,(H,14,15)
InChIKeySXCXBXODDJFJHJ-UHFFFAOYSA-N
XLogP3.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.95
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate
CID 53254317
methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate
CID 139632326
dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 87817981
methyl 2,5-dichloro-3,4,6-trifluorobenzoate
CID 134648303
methyl 2,3,4-trichloro-6-fluorobenzoate
CID 166638354
methyl 2-chloro-6-fluoro-3-formylbenzoate
CID 46941354
methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate
CID 134634790
methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate
CID 140966674
methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate
CID 174680844
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate
CID 139334042

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate?
The IUPAC name of methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate (CID 71506602) is methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate.
What is the SMILES notation for methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate?
The canonical SMILES for methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate is COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)NO.
What is the InChIKey of methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate?
The InChIKey is SXCXBXODDJFJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl4NO4/c1-18-9(16)3-2(8(15)14-17)4(10)6(12)7(13)5(3)11/h17H,1H3,(H,14,15).
What are the key properties of methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate?
methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate has a molecular weight of 332.95 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate is sourced from PubChem (CID 71506602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).