methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate

C12H12ClNO2 — CID 131319566

IUPACmethyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
SMILESCCc1cc(CCl)cc(C(=O)OC)c1C#N
InChIInChI=1S/C12H12ClNO2/c1-3-9-4-8(6-13)5-10(11(9)7-14)12(15)16-2/h4-5H,3,6H2,1-2H3
InChIKeyPSVWURCNNYKDRB-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.65
Rot. Bonds3

About methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate

methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate (PubChem CID 131319566) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate.

Molecular Properties

Compound Namemethyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
PubChem CID131319566
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Namemethyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
SMILESCCc1cc(CCl)cc(C(=O)OC)c1C#N
InChIInChI=1S/C12H12ClNO2/c1-3-9-4-8(6-13)5-10(11(9)7-14)12(15)16-2/h4-5H,3,6H2,1-2H3
InChIKeyPSVWURCNNYKDRB-UHFFFAOYSA-N
XLogP2.65
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.65
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

ethyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 134651224
methyl 3-(chloromethyl)-2-cyano-5-fluorobenzoate
CID 131573959
methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate
CID 134647101
ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate
CID 131265758
methyl 2-cyano-3-ethylbenzoate
CID 129259589
methyl 6-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131401645
methyl 3-chloro-4-cyano-5-ethylbenzoate
CID 134613804
methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265789
methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131525230
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate
CID 171020674
methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450

Frequently Asked Questions

What is the IUPAC name of methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate?
The IUPAC name of methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate (CID 131319566) is methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate.
What is the SMILES notation for methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate?
The canonical SMILES for methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate is CCc1cc(CCl)cc(C(=O)OC)c1C#N.
What is the InChIKey of methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate?
The InChIKey is PSVWURCNNYKDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-3-9-4-8(6-13)5-10(11(9)7-14)12(15)16-2/h4-5H,3,6H2,1-2H3.
What are the key properties of methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate?
methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate has a molecular weight of 237.69 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate is sourced from PubChem (CID 131319566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).