ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate

C12H9F2NO4 — CID 134651548

IUPACethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate
SMILESCCOC(=O)c1c(C=O)ccc(C#N)c1OC(F)F
InChIInChI=1S/C12H9F2NO4/c1-2-18-11(17)9-8(6-16)4-3-7(5-15)10(9)19-12(13)14/h3-4,6,12H,2H2,1H3
InChIKeyLOWAYAPTXPDGHL-UHFFFAOYSA-N
MW269.20 g/mol
LogP2.15
Rot. Bonds5

About ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate

ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate (PubChem CID 134651548) has the molecular formula C12H9F2NO4 and a molecular weight of 269.20 g/mol. Its IUPAC name is ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate
PubChem CID134651548
Molecular FormulaC12H9F2NO4
Molecular Weight269.20 g/mol
Exact Mass269.05
IUPAC Nameethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate
SMILESCCOC(=O)c1c(C=O)ccc(C#N)c1OC(F)F
InChIInChI=1S/C12H9F2NO4/c1-2-18-11(17)9-8(6-16)4-3-7(5-15)10(9)19-12(13)14/h3-4,6,12H,2H2,1H3
InChIKeyLOWAYAPTXPDGHL-UHFFFAOYSA-N
XLogP2.15
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate
CID 134651554
ethyl 6-cyano-3-formyl-2-methoxybenzoate
CID 134643564
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate
CID 134653788
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
CID 134651719
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate
CID 134653807
2-[3-cyano-2-(difluoromethoxy)-6-formylphenyl]-2-hydroxyacetic acid
CID 171014865
ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
CID 134644176
6-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022817
6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid
CID 134651856
ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate
CID 134651625
ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate
CID 134642232

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate?
The IUPAC name of ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate (CID 134651548) is ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate.
What is the SMILES notation for ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate?
The canonical SMILES for ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate is CCOC(=O)c1c(C=O)ccc(C#N)c1OC(F)F.
What is the InChIKey of ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate?
The InChIKey is LOWAYAPTXPDGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO4/c1-2-18-11(17)9-8(6-16)4-3-7(5-15)10(9)19-12(13)14/h3-4,6,12H,2H2,1H3.
What are the key properties of ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate?
ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate has a molecular weight of 269.20 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate is sourced from PubChem (CID 134651548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).