methyl 3-carbonochloridoyl-5-hydroxybenzoate

C9H7ClO4 — CID 45081214

IUPACmethyl 3-carbonochloridoyl-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)cc(C(=O)Cl)c1
InChIInChI=1S/C9H7ClO4/c1-14-9(13)6-2-5(8(10)12)3-7(11)4-6/h2-4,11H,1H3
InChIKeyAHWGFCSXJXJKPU-UHFFFAOYSA-N
MW214.60 g/mol
LogP1.56
Rot. Bonds2

About methyl 3-carbonochloridoyl-5-hydroxybenzoate

methyl 3-carbonochloridoyl-5-hydroxybenzoate (PubChem CID 45081214) has the molecular formula C9H7ClO4 and a molecular weight of 214.60 g/mol. Its IUPAC name is methyl 3-carbonochloridoyl-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-carbonochloridoyl-5-hydroxybenzoate
PubChem CID45081214
Molecular FormulaC9H7ClO4
Molecular Weight214.60 g/mol
Exact Mass214.00
IUPAC Namemethyl 3-carbonochloridoyl-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)cc(C(=O)Cl)c1
InChIInChI=1S/C9H7ClO4/c1-14-9(13)6-2-5(8(10)12)3-7(11)4-6/h2-4,11H,1H3
InChIKeyAHWGFCSXJXJKPU-UHFFFAOYSA-N
XLogP1.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.60
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883
lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
CID 157422801
methyl 3-hydroxy-5-sulfanylbenzoate
CID 21364998
methyl 3-(3,5-dichlorophenyl)-5-hydroxybenzoate
CID 146243627
methyl 3-fluorosulfanyl-5-hydroxybenzoate
CID 155781808
methyl 3-acetylsulfanyl-5-hydroxybenzoate
CID 58846654
methyl 3-hydroxy-5-(hydroxymethoxy)benzoate
CID 143054476
methyl 4-hydroxybenzoate;oxalyl dichloride
CID 174433291
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787
methyl 3-hydroxy-5-(2-methylpropyl)benzoate
CID 58528877
4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid
CID 167869556

Frequently Asked Questions

What is the IUPAC name of methyl 3-carbonochloridoyl-5-hydroxybenzoate?
The IUPAC name of methyl 3-carbonochloridoyl-5-hydroxybenzoate (CID 45081214) is methyl 3-carbonochloridoyl-5-hydroxybenzoate.
What is the SMILES notation for methyl 3-carbonochloridoyl-5-hydroxybenzoate?
The canonical SMILES for methyl 3-carbonochloridoyl-5-hydroxybenzoate is COC(=O)c1cc(O)cc(C(=O)Cl)c1.
What is the InChIKey of methyl 3-carbonochloridoyl-5-hydroxybenzoate?
The InChIKey is AHWGFCSXJXJKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4/c1-14-9(13)6-2-5(8(10)12)3-7(11)4-6/h2-4,11H,1H3.
What are the key properties of methyl 3-carbonochloridoyl-5-hydroxybenzoate?
methyl 3-carbonochloridoyl-5-hydroxybenzoate has a molecular weight of 214.60 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbonochloridoyl-5-hydroxybenzoate is sourced from PubChem (CID 45081214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).