ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate

C11H10ClNO3 — CID 131459558

IUPACethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate
SMILESCCOC(=O)c1ccc(O)c(CCl)c1C#N
InChIInChI=1S/C11H10ClNO3/c1-2-16-11(15)7-3-4-10(14)8(5-12)9(7)6-13/h3-4,14H,2,5H2,1H3
InChIKeyZPCCJDPHYQUVCQ-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.18
Rot. Bonds3

About ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate

ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate (PubChem CID 131459558) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate
PubChem CID131459558
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Nameethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate
SMILESCCOC(=O)c1ccc(O)c(CCl)c1C#N
InChIInChI=1S/C11H10ClNO3/c1-2-16-11(15)7-3-4-10(14)8(5-12)9(7)6-13/h3-4,14H,2,5H2,1H3
InChIKeyZPCCJDPHYQUVCQ-UHFFFAOYSA-N
XLogP2.18
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate
CID 134651181
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid
CID 131010824
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate
CID 134651296
methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate
CID 131458671
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
methyl 2-cyano-4-hydroxy-3-(hydroxymethyl)benzoate
CID 131531959
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642270
ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate
CID 11587428
ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate
CID 131458672

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate?
The IUPAC name of ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate (CID 131459558) is ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate.
What is the SMILES notation for ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate?
The canonical SMILES for ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate is CCOC(=O)c1ccc(O)c(CCl)c1C#N.
What is the InChIKey of ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate?
The InChIKey is ZPCCJDPHYQUVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-2-16-11(15)7-3-4-10(14)8(5-12)9(7)6-13/h3-4,14H,2,5H2,1H3.
What are the key properties of ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate?
ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate has a molecular weight of 239.66 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate is sourced from PubChem (CID 131459558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).