ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate

C12H10F2N2O5 — CID 134654800

IUPACethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C12H10F2N2O5/c1-2-20-9(17)5-7-3-4-8(6-15)11(21-12(13)14)10(7)16(18)19/h3-4,12H,2,5H2,1H3
InChIKeyGKLVOEAECVHKHP-UHFFFAOYSA-N
MW300.22 g/mol
LogP2.17
Rot. Bonds6

About ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate

ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate (PubChem CID 134654800) has the molecular formula C12H10F2N2O5 and a molecular weight of 300.22 g/mol. Its IUPAC name is ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate
PubChem CID134654800
Molecular FormulaC12H10F2N2O5
Molecular Weight300.22 g/mol
Exact Mass300.06
IUPAC Nameethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C12H10F2N2O5/c1-2-20-9(17)5-7-3-4-8(6-15)11(21-12(13)14)10(7)16(18)19/h3-4,12H,2,5H2,1H3
InChIKeyGKLVOEAECVHKHP-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-[4-cyano-2-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134614513
ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
CID 134652681
ethyl 2-[3-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652163
ethyl 2-(3-cyano-4-fluoro-2-nitrophenyl)acetate
CID 134653632
ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655256
ethyl 2-[5-chloro-3-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134653116
ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate
CID 134653348
ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
CID 134651719
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate
CID 134653788
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate
CID 134653910
ethyl 2-(4-cyanonaphthalen-1-yl)acetate
CID 72942952
ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate
CID 134653089

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate?
The IUPAC name of ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate (CID 134654800) is ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate.
What is the SMILES notation for ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate?
The canonical SMILES for ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate is CCOC(=O)Cc1ccc(C#N)c(OC(F)F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate?
The InChIKey is GKLVOEAECVHKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O5/c1-2-20-9(17)5-7-3-4-8(6-15)11(21-12(13)14)10(7)16(18)19/h3-4,12H,2,5H2,1H3.
What are the key properties of ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate?
ethyl 2-[4-cyano-3-(difluoromethoxy)-2-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-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate is sourced from PubChem (CID 134654800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).