methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate

C10H7Cl2NO2 — CID 131265789

IUPACmethyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate
SMILESCOC(=O)c1ccc(CCl)c(Cl)c1C#N
InChIInChI=1S/C10H7Cl2NO2/c1-15-10(14)7-3-2-6(4-11)9(12)8(7)5-13/h2-3H,4H2,1H3
InChIKeyDIQOPUVVCCEEMR-UHFFFAOYSA-N
MW244.08 g/mol
LogP2.74
Rot. Bonds2

About methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate

methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate (PubChem CID 131265789) has the molecular formula C10H7Cl2NO2 and a molecular weight of 244.08 g/mol. Its IUPAC name is methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate
PubChem CID131265789
Molecular FormulaC10H7Cl2NO2
Molecular Weight244.08 g/mol
Exact Mass242.99
IUPAC Namemethyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate
SMILESCOC(=O)c1ccc(CCl)c(Cl)c1C#N
InChIInChI=1S/C10H7Cl2NO2/c1-15-10(14)7-3-2-6(4-11)9(12)8(7)5-13/h2-3H,4H2,1H3
InChIKeyDIQOPUVVCCEEMR-UHFFFAOYSA-N
XLogP2.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131525230
methyl 6-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131401645
methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
CID 131462429
methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate
CID 131458671
methyl 2-cyano-4-ethyl-3-(hydroxymethyl)benzoate
CID 134614001
methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646267
methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate
CID 134646099
methyl 3-bromo-4-chloro-2-cyanobenzoate
CID 130621239
methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate
CID 131554687
methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate
CID 134649545
methyl 3-(chloromethyl)-2-cyano-5-fluorobenzoate
CID 131573959
ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate
CID 134651296

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate?
The IUPAC name of methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate (CID 131265789) is methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate.
What is the SMILES notation for methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate?
The canonical SMILES for methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate is COC(=O)c1ccc(CCl)c(Cl)c1C#N.
What is the InChIKey of methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate?
The InChIKey is DIQOPUVVCCEEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO2/c1-15-10(14)7-3-2-6(4-11)9(12)8(7)5-13/h2-3H,4H2,1H3.
What are the key properties of methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate?
methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate has a molecular weight of 244.08 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate is sourced from PubChem (CID 131265789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).