ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate

C12H10ClNO3 — CID 134652623

IUPACethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)cc(Cl)cc1C=O
InChIInChI=1S/C12H10ClNO3/c1-2-17-12(16)5-11-8(6-14)3-10(13)4-9(11)7-15/h3-4,7H,2,5H2,1H3
InChIKeyNBMZGCIFBFIIRQ-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.13
Rot. Bonds4

About ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate

ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate (PubChem CID 134652623) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate
PubChem CID134652623
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Nameethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)cc(Cl)cc1C=O
InChIInChI=1S/C12H10ClNO3/c1-2-17-12(16)5-11-8(6-14)3-10(13)4-9(11)7-15/h3-4,7H,2,5H2,1H3
InChIKeyNBMZGCIFBFIIRQ-UHFFFAOYSA-N
XLogP2.13
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate
CID 134654296
ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate
CID 134652770
ethyl 2-(2-chloro-6-cyano-4-hydroxyphenyl)acetate
CID 134653188
ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate
CID 146675915
ethyl 2-(2,6-dichloro-4-formylphenyl)acetate
CID 171006294
ethyl 3-cyano-4-ethyl-5-formylbenzoate
CID 134614659
ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate
CID 134654383
ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate
CID 134653227
ethyl 2-[5-chloro-3-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134653116
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate
CID 134653807
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate
CID 134614895

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate?
The IUPAC name of ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate (CID 134652623) is ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate?
The canonical SMILES for ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate is CCOC(=O)Cc1c(C#N)cc(Cl)cc1C=O.
What is the InChIKey of ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate?
The InChIKey is NBMZGCIFBFIIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-2-17-12(16)5-11-8(6-14)3-10(13)4-9(11)7-15/h3-4,7H,2,5H2,1H3.
What are the key properties of ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate?
ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate has a molecular weight of 251.67 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate is sourced from PubChem (CID 134652623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).