(2-chloro-5-methylphenyl) 3-cyanopropanoate

C11H10ClNO2 — CID 82114838

IUPAC(2-chloro-5-methylphenyl) 3-cyanopropanoate
SMILESCc1ccc(Cl)c(OC(=O)CCC#N)c1
InChIInChI=1S/C11H10ClNO2/c1-8-4-5-9(12)10(7-8)15-11(14)3-2-6-13/h4-5,7H,2-3H2,1H3
InChIKeyBCFVHWFWBLHFEX-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.86
Rot. Bonds3

About (2-chloro-5-methylphenyl) 3-cyanopropanoate

(2-chloro-5-methylphenyl) 3-cyanopropanoate (PubChem CID 82114838) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) 3-cyanopropanoate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) 3-cyanopropanoate
PubChem CID82114838
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name(2-chloro-5-methylphenyl) 3-cyanopropanoate
SMILESCc1ccc(Cl)c(OC(=O)CCC#N)c1
InChIInChI=1S/C11H10ClNO2/c1-8-4-5-9(12)10(7-8)15-11(14)3-2-6-13/h4-5,7H,2-3H2,1H3
InChIKeyBCFVHWFWBLHFEX-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-chloro-5-methylphenyl) 3-cyanopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
(2-chloro-5-methylphenyl) pentanoate
CID 78780315
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate
CID 91692766
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
CID 91736213
4-O-(2-chloro-5-methylphenyl) 1-O-tetradecyl butanedioate
CID 91701653
4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate
CID 91702491
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
CID 91708002
10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
(2,6-dichlorophenyl) 3-cyanopropanoate
CID 82117975

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) 3-cyanopropanoate?
The IUPAC name of (2-chloro-5-methylphenyl) 3-cyanopropanoate (CID 82114838) is (2-chloro-5-methylphenyl) 3-cyanopropanoate.
What is the SMILES notation for (2-chloro-5-methylphenyl) 3-cyanopropanoate?
The canonical SMILES for (2-chloro-5-methylphenyl) 3-cyanopropanoate is Cc1ccc(Cl)c(OC(=O)CCC#N)c1.
What is the InChIKey of (2-chloro-5-methylphenyl) 3-cyanopropanoate?
The InChIKey is BCFVHWFWBLHFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-8-4-5-9(12)10(7-8)15-11(14)3-2-6-13/h4-5,7H,2-3H2,1H3.
What are the key properties of (2-chloro-5-methylphenyl) 3-cyanopropanoate?
(2-chloro-5-methylphenyl) 3-cyanopropanoate has a molecular weight of 223.66 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) 3-cyanopropanoate is sourced from PubChem (CID 82114838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).