ethyl 4-[chloro(cyano)methyl]benzoate

C11H10ClNO2 — CID 121221717

IUPACethyl 4-[chloro(cyano)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(Cl)C#N)cc1
InChIInChI=1S/C11H10ClNO2/c1-2-15-11(14)9-5-3-8(4-6-9)10(12)7-13/h3-6,10H,2H2,1H3
InChIKeyMZZYVFHOWCGCDZ-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.67
Rot. Bonds3

About ethyl 4-[chloro(cyano)methyl]benzoate

ethyl 4-[chloro(cyano)methyl]benzoate (PubChem CID 121221717) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is ethyl 4-[chloro(cyano)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[chloro(cyano)methyl]benzoate
PubChem CID121221717
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Nameethyl 4-[chloro(cyano)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(Cl)C#N)cc1
InChIInChI=1S/C11H10ClNO2/c1-2-15-11(14)9-5-3-8(4-6-9)10(12)7-13/h3-6,10H,2H2,1H3
InChIKeyMZZYVFHOWCGCDZ-UHFFFAOYSA-N
XLogP2.67
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.67
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 4-(2,2-dichloroacetyl)benzoate
CID 146010317
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-(1-cyanoethoxy)benzoate
CID 60644267
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
CID 58417508
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
ethyl 4-(1-bromopropyl)benzoate
CID 145000592
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14425758
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
ethyl 4-(1-hydroxybutyl)benzoate
CID 67981039
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[chloro(cyano)methyl]benzoate?
The IUPAC name of ethyl 4-[chloro(cyano)methyl]benzoate (CID 121221717) is ethyl 4-[chloro(cyano)methyl]benzoate.
What is the SMILES notation for ethyl 4-[chloro(cyano)methyl]benzoate?
The canonical SMILES for ethyl 4-[chloro(cyano)methyl]benzoate is CCOC(=O)c1ccc(C(Cl)C#N)cc1.
What is the InChIKey of ethyl 4-[chloro(cyano)methyl]benzoate?
The InChIKey is MZZYVFHOWCGCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-2-15-11(14)9-5-3-8(4-6-9)10(12)7-13/h3-6,10H,2H2,1H3.
What are the key properties of ethyl 4-[chloro(cyano)methyl]benzoate?
ethyl 4-[chloro(cyano)methyl]benzoate has a molecular weight of 223.66 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[chloro(cyano)methyl]benzoate is sourced from PubChem (CID 121221717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).