ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate

C11H8F2N2O4 — CID 134642286

IUPACethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate
SMILESCCOC(=O)c1c([N+](=O)[O-])ccc(C#N)c1C(F)F
InChIInChI=1S/C11H8F2N2O4/c1-2-19-11(16)9-7(15(17)18)4-3-6(5-14)8(9)10(12)13/h3-4,10H,2H2,1H3
InChIKeyBNTUUXQDRWFIDE-UHFFFAOYSA-N
MW270.19 g/mol
LogP2.58
Rot. Bonds4

About ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate

ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate (PubChem CID 134642286) has the molecular formula C11H8F2N2O4 and a molecular weight of 270.19 g/mol. Its IUPAC name is ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate
PubChem CID134642286
Molecular FormulaC11H8F2N2O4
Molecular Weight270.19 g/mol
Exact Mass270.05
IUPAC Nameethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate
SMILESCCOC(=O)c1c([N+](=O)[O-])ccc(C#N)c1C(F)F
InChIInChI=1S/C11H8F2N2O4/c1-2-19-11(16)9-7(15(17)18)4-3-6(5-14)8(9)10(12)13/h3-4,10H,2H2,1H3
InChIKeyBNTUUXQDRWFIDE-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'}

Analyze ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-cyano-2-iodo-6-nitrobenzoate
CID 134641517
ethyl 3-cyano-2-(difluoromethyl)-6-(hydroxymethyl)benzoate
CID 134644860
ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate
CID 134650749
ethyl 2-cyano-3-iodo-6-nitrobenzoate
CID 134642186
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654
ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
CID 134651719
ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate
CID 134650269
ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate
CID 134643287
ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
CID 134644856
ethyl 3-cyano-6-hydroxy-2-nitrobenzoate
CID 134641583
ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate
CID 134645280
ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate
CID 134651675

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate?
The IUPAC name of ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate (CID 134642286) is ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate.
What is the SMILES notation for ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate?
The canonical SMILES for ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate is CCOC(=O)c1c([N+](=O)[O-])ccc(C#N)c1C(F)F.
What is the InChIKey of ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate?
The InChIKey is BNTUUXQDRWFIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O4/c1-2-19-11(16)9-7(15(17)18)4-3-6(5-14)8(9)10(12)13/h3-4,10H,2H2,1H3.
What are the key properties of ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate?
ethyl 3-cyano-2-(difluoromethyl)-6-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 3-cyano-2-(difluoromethyl)-6-nitrobenzoate is sourced from PubChem (CID 134642286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).