methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate

C10H8ClNO3 — CID 131393938

IUPACmethyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cc(C#N)c(Cl)cc1CO
InChIInChI=1S/C10H8ClNO3/c1-15-10(14)8-2-6(4-12)9(11)3-7(8)5-13/h2-3,13H,5H2,1H3
InChIKeyYCKUVNRIGBVXKA-UHFFFAOYSA-N
MW225.63 g/mol
LogP1.49
Rot. Bonds2

About methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate

methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate (PubChem CID 131393938) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
PubChem CID131393938
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Namemethyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cc(C#N)c(Cl)cc1CO
InChIInChI=1S/C10H8ClNO3/c1-15-10(14)8-2-6(4-12)9(11)3-7(8)5-13/h2-3,13H,5H2,1H3
InChIKeyYCKUVNRIGBVXKA-UHFFFAOYSA-N
XLogP1.49
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate
CID 131274868
methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate
CID 134647548
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
methyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131469104
methyl 4-bromo-2-cyano-5-(hydroxymethyl)benzoate
CID 131274870
methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
CID 134647481
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721
methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate
CID 131305925
methyl 4-chloro-2-cyano-5-hydroxybenzoate
CID 130778065
ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate?
The IUPAC name of methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate (CID 131393938) is methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate is COC(=O)c1cc(C#N)c(Cl)cc1CO.
What is the InChIKey of methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate?
The InChIKey is YCKUVNRIGBVXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-15-10(14)8-2-6(4-12)9(11)3-7(8)5-13/h2-3,13H,5H2,1H3.
What are the key properties of methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate?
methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate has a molecular weight of 225.63 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 131393938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).