methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate

C11H10ClNO3 — CID 131374941

IUPACmethyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate
SMILESCOC(=O)c1c(OC)ccc(C#N)c1CCl
InChIInChI=1S/C11H10ClNO3/c1-15-9-4-3-7(6-13)8(5-12)10(9)11(14)16-2/h3-4H,5H2,1-2H3
InChIKeyRAHZPJMSLKQKCH-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.09
Rot. Bonds3

About methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate

methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate (PubChem CID 131374941) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate
PubChem CID131374941
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Namemethyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate
SMILESCOC(=O)c1c(OC)ccc(C#N)c1CCl
InChIInChI=1S/C11H10ClNO3/c1-15-9-4-3-7(6-13)8(5-12)10(9)11(14)16-2/h3-4H,5H2,1-2H3
InChIKeyRAHZPJMSLKQKCH-UHFFFAOYSA-N
XLogP2.09
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-cyano-6-methoxybenzoate
CID 178130883
methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate
CID 134646409
methyl 4-(chloromethyl)-2-cyano-6-methoxybenzoate
CID 131373851
methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134646482
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid
CID 134619908
methyl 6-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131401645
methyl 2-(chloromethyl)-4-cyano-6-methoxybenzoate
CID 131374939
2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile
CID 171025544
methyl 5-(chloromethyl)-2-cyano-4-methoxybenzoate
CID 131373857
methyl 5-(chloromethyl)-4-cyano-2-methoxybenzoate
CID 131373859
methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate
CID 134646376

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate?
The IUPAC name of methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate (CID 131374941) is methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate.
What is the SMILES notation for methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate?
The canonical SMILES for methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate is COC(=O)c1c(OC)ccc(C#N)c1CCl.
What is the InChIKey of methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate?
The InChIKey is RAHZPJMSLKQKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-15-9-4-3-7(6-13)8(5-12)10(9)11(14)16-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate?
methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate has a molecular weight of 239.66 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate is sourced from PubChem (CID 131374941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).