methyl 3-chloro-5-cyano-4-ethoxybenzoate

C11H10ClNO3 — CID 167091624

IUPACmethyl 3-chloro-5-cyano-4-ethoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OC)cc1C#N
InChIInChI=1S/C11H10ClNO3/c1-3-16-10-8(6-13)4-7(5-9(10)12)11(14)15-2/h4-5H,3H2,1-2H3
InChIKeyVLKVIDRPZMSHOP-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.40
Rot. Bonds3

About methyl 3-chloro-5-cyano-4-ethoxybenzoate

methyl 3-chloro-5-cyano-4-ethoxybenzoate (PubChem CID 167091624) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is methyl 3-chloro-5-cyano-4-ethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-cyano-4-ethoxybenzoate
PubChem CID167091624
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Namemethyl 3-chloro-5-cyano-4-ethoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OC)cc1C#N
InChIInChI=1S/C11H10ClNO3/c1-3-16-10-8(6-13)4-7(5-9(10)12)11(14)15-2/h4-5H,3H2,1-2H3
InChIKeyVLKVIDRPZMSHOP-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-chloro-4-cyano-5-ethylbenzoate
CID 134613804
methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 83953268
methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate
CID 83952664
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
propan-2-yl 3,5-dichloro-4-ethoxybenzoate
CID 82550869
methyl 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682250
methyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate
CID 117053298
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290
methyl 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682249
methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-cyano-4-ethoxybenzoate?
The IUPAC name of methyl 3-chloro-5-cyano-4-ethoxybenzoate (CID 167091624) is methyl 3-chloro-5-cyano-4-ethoxybenzoate.
What is the SMILES notation for methyl 3-chloro-5-cyano-4-ethoxybenzoate?
The canonical SMILES for methyl 3-chloro-5-cyano-4-ethoxybenzoate is CCOc1c(Cl)cc(C(=O)OC)cc1C#N.
What is the InChIKey of methyl 3-chloro-5-cyano-4-ethoxybenzoate?
The InChIKey is VLKVIDRPZMSHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-3-16-10-8(6-13)4-7(5-9(10)12)11(14)15-2/h4-5H,3H2,1-2H3.
What are the key properties of methyl 3-chloro-5-cyano-4-ethoxybenzoate?
methyl 3-chloro-5-cyano-4-ethoxybenzoate has a molecular weight of 239.66 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-cyano-4-ethoxybenzoate is sourced from PubChem (CID 167091624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).