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

C12H10F2N2O4 — CID 134653718

IUPACethyl 2-[5-cyano-2-(difluoromethyl)-3-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)cc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C12H10F2N2O4/c1-2-20-10(17)5-8-3-7(6-15)4-9(16(18)19)11(8)12(13)14/h3-4,12H,2,5H2,1H3
InChIKeyQPOOMQXDCBTSJJ-UHFFFAOYSA-N
MW284.22 g/mol
LogP2.51
Rot. Bonds5

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

ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitrophenyl]acetate (PubChem CID 134653718) has the molecular formula C12H10F2N2O4 and a molecular weight of 284.22 g/mol. Its IUPAC name is ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitrophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-cyano-2-(difluoromethyl)-3-nitrophenyl]acetate
PubChem CID134653718
Molecular FormulaC12H10F2N2O4
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Nameethyl 2-[5-cyano-2-(difluoromethyl)-3-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)cc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C12H10F2N2O4/c1-2-20-10(17)5-8-3-7(6-15)4-9(16(18)19)11(8)12(13)14/h3-4,12H,2,5H2,1H3
InChIKeyQPOOMQXDCBTSJJ-UHFFFAOYSA-N
XLogP2.51
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitrophenyl]acetate?
The IUPAC name of ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitrophenyl]acetate (CID 134653718) is ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitrophenyl]acetate.
What is the SMILES notation for ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitrophenyl]acetate?
The canonical SMILES for ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitrophenyl]acetate is CCOC(=O)Cc1cc(C#N)cc([N+](=O)[O-])c1C(F)F.
What is the InChIKey of ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitrophenyl]acetate?
The InChIKey is QPOOMQXDCBTSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O4/c1-2-20-10(17)5-8-3-7(6-15)4-9(16(18)19)11(8)12(13)14/h3-4,12H,2,5H2,1H3.
What are the key properties of ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitrophenyl]acetate?
ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitrophenyl]acetate has a molecular weight of 284.22 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitrophenyl]acetate is sourced from PubChem (CID 134653718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).