hydroxymethyl 2,5-dichloro-3-methylbenzoate

C9H8Cl2O3 — CID 174733385

IUPAChydroxymethyl 2,5-dichloro-3-methylbenzoate
SMILESCc1cc(Cl)cc(C(=O)OCO)c1Cl
InChIInChI=1S/C9H8Cl2O3/c1-5-2-6(10)3-7(8(5)11)9(13)14-4-12/h2-3,12H,4H2,1H3
InChIKeyAKIYOQXHSUVNKJ-UHFFFAOYSA-N
MW235.07 g/mol
LogP2.41
Rot. Bonds2

About hydroxymethyl 2,5-dichloro-3-methylbenzoate

hydroxymethyl 2,5-dichloro-3-methylbenzoate (PubChem CID 174733385) has the molecular formula C9H8Cl2O3 and a molecular weight of 235.07 g/mol. Its IUPAC name is hydroxymethyl 2,5-dichloro-3-methylbenzoate.

Molecular Properties

Compound Namehydroxymethyl 2,5-dichloro-3-methylbenzoate
PubChem CID174733385
Molecular FormulaC9H8Cl2O3
Molecular Weight235.07 g/mol
Exact Mass233.99
IUPAC Namehydroxymethyl 2,5-dichloro-3-methylbenzoate
SMILESCc1cc(Cl)cc(C(=O)OCO)c1Cl
InChIInChI=1S/C9H8Cl2O3/c1-5-2-6(10)3-7(8(5)11)9(13)14-4-12/h2-3,12H,4H2,1H3
InChIKeyAKIYOQXHSUVNKJ-UHFFFAOYSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436811
propyl 2,3,5-trichlorobenzoate
CID 22448170
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium
CID 161410080
ethyl 3,5-dichloro-2-iodobenzoate
CID 75361260
5-chloro-1-N,3-dimethylbenzene-1,2-dicarboxamide
CID 69135930
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
2-methoxyethyl 2,5-dichloro-3-sulfamoylbenzoate
CID 65380265
methyl 5-(bromomethyl)-2-chloro-3-methylbenzoate
CID 154726961
2-hydroxyethyl 4-chloro-3,5-dimethylbenzoate
CID 177306970
5-chloro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 115532800

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 2,5-dichloro-3-methylbenzoate?
The IUPAC name of hydroxymethyl 2,5-dichloro-3-methylbenzoate (CID 174733385) is hydroxymethyl 2,5-dichloro-3-methylbenzoate.
What is the SMILES notation for hydroxymethyl 2,5-dichloro-3-methylbenzoate?
The canonical SMILES for hydroxymethyl 2,5-dichloro-3-methylbenzoate is Cc1cc(Cl)cc(C(=O)OCO)c1Cl.
What is the InChIKey of hydroxymethyl 2,5-dichloro-3-methylbenzoate?
The InChIKey is AKIYOQXHSUVNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O3/c1-5-2-6(10)3-7(8(5)11)9(13)14-4-12/h2-3,12H,4H2,1H3.
What are the key properties of hydroxymethyl 2,5-dichloro-3-methylbenzoate?
hydroxymethyl 2,5-dichloro-3-methylbenzoate has a molecular weight of 235.07 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 2,5-dichloro-3-methylbenzoate is sourced from PubChem (CID 174733385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).