ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate

C12H10F2N2O5 — CID 134653770

IUPACethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])cc(OC(F)F)c1C#N
InChIInChI=1S/C12H10F2N2O5/c1-2-20-11(17)4-7-3-8(16(18)19)5-10(9(7)6-15)21-12(13)14/h3,5,12H,2,4H2,1H3
InChIKeyJOQZUZVVDRONRA-UHFFFAOYSA-N
MW300.22 g/mol
LogP2.17
Rot. Bonds6

About ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate

ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate (PubChem CID 134653770) has the molecular formula C12H10F2N2O5 and a molecular weight of 300.22 g/mol. Its IUPAC name is ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate
PubChem CID134653770
Molecular FormulaC12H10F2N2O5
Molecular Weight300.22 g/mol
Exact Mass300.06
IUPAC Nameethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])cc(OC(F)F)c1C#N
InChIInChI=1S/C12H10F2N2O5/c1-2-20-11(17)4-7-3-8(16(18)19)5-10(9(7)6-15)21-12(13)14/h3,5,12H,2,4H2,1H3
InChIKeyJOQZUZVVDRONRA-UHFFFAOYSA-N
XLogP2.17
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate
CID 134654612
ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate
CID 134632168
ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate
CID 134654943
ethyl 2-[2-(chloromethyl)-3-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171019460
ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654029
ethyl 2-[3-cyano-2-(difluoromethyl)-5-nitrophenyl]acetate
CID 134654006
ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate
CID 134640416
ethyl 2-[2-cyano-5-(difluoromethoxy)-4-ethylphenyl]acetate
CID 134614974
ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate
CID 134614711
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate
CID 134654550
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate (CID 134653770) is ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate is CCOC(=O)Cc1cc([N+](=O)[O-])cc(OC(F)F)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate?
The InChIKey is JOQZUZVVDRONRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O5/c1-2-20-11(17)4-7-3-8(16(18)19)5-10(9(7)6-15)21-12(13)14/h3,5,12H,2,4H2,1H3.
What are the key properties of ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate?
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate has a molecular weight of 300.22 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate is sourced from PubChem (CID 134653770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).