ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate

C11H8F2N2O4 — CID 134643654

IUPACethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
SMILESCCOC(=O)c1cc(C(F)F)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8F2N2O4/c1-2-19-11(16)8-4-7(10(12)13)6(5-14)3-9(8)15(17)18/h3-4,10H,2H2,1H3
InChIKeyRNSWNHGOYUOXEX-UHFFFAOYSA-N
MW270.19 g/mol
LogP2.58
Rot. Bonds4

About ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate

ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate (PubChem CID 134643654) has the molecular formula C11H8F2N2O4 and a molecular weight of 270.19 g/mol. Its IUPAC name is ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
PubChem CID134643654
Molecular FormulaC11H8F2N2O4
Molecular Weight270.19 g/mol
Exact Mass270.05
IUPAC Nameethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
SMILESCCOC(=O)c1cc(C(F)F)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8F2N2O4/c1-2-19-11(16)8-4-7(10(12)13)6(5-14)3-9(8)15(17)18/h3-4,10H,2H2,1H3
InChIKeyRNSWNHGOYUOXEX-UHFFFAOYSA-N
XLogP2.58
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 52.58
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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Related Compounds

ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660
ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134614320
ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate
CID 134651675
ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
CID 134650646
ethyl 2-[2-cyano-4-(difluoromethyl)-5-nitrophenyl]acetate
CID 134653703
ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614504
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
CID 134641692
ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate
CID 134642286
ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134643664
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate
CID 134644583

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate?
The IUPAC name of ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate (CID 134643654) is ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate.
What is the SMILES notation for ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate?
The canonical SMILES for ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate is CCOC(=O)c1cc(C(F)F)c(C#N)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate?
The InChIKey is RNSWNHGOYUOXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O4/c1-2-19-11(16)8-4-7(10(12)13)6(5-14)3-9(8)15(17)18/h3-4,10H,2H2,1H3.
What are the key properties of ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate?
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate has a molecular weight of 270.19 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate is sourced from PubChem (CID 134643654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).