methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate

C10H8ClNO3 — CID 131458671

IUPACmethyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(C#N)c1CCl
InChIInChI=1S/C10H8ClNO3/c1-15-10(14)6-2-3-9(13)8(5-12)7(6)4-11/h2-3,13H,4H2,1H3
InChIKeyAJYSXEIWUNVPNJ-UHFFFAOYSA-N
MW225.63 g/mol
LogP1.79
Rot. Bonds2

About methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate

methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate (PubChem CID 131458671) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate
PubChem CID131458671
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Namemethyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(C#N)c1CCl
InChIInChI=1S/C10H8ClNO3/c1-15-10(14)6-2-3-9(13)8(5-12)7(6)4-11/h2-3,13H,4H2,1H3
InChIKeyAJYSXEIWUNVPNJ-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate
CID 131554687
methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate
CID 134649545
methyl 2-cyano-4-hydroxy-3-(hydroxymethyl)benzoate
CID 131531959
methyl 3-cyano-2-formyl-4-hydroxybenzoate
CID 131610035
ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate
CID 131459558
methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131525230
methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265789
methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate
CID 134646409
methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate
CID 134646376
methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134646482
3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid
CID 131010824
2-(chloromethyl)-3-cyano-4-methoxybenzoic acid
CID 131608616

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate?
The IUPAC name of methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate (CID 131458671) is methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate.
What is the SMILES notation for methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate?
The canonical SMILES for methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate is COC(=O)c1ccc(O)c(C#N)c1CCl.
What is the InChIKey of methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate?
The InChIKey is AJYSXEIWUNVPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-15-10(14)6-2-3-9(13)8(5-12)7(6)4-11/h2-3,13H,4H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate?
methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate has a molecular weight of 225.63 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate is sourced from PubChem (CID 131458671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).