ethyl 4-cyano-3-fluoro-5-nitrobenzoate

C10H7FN2O4 — CID 134645242

IUPACethyl 4-cyano-3-fluoro-5-nitrobenzoate
SMILESCCOC(=O)c1cc(F)c(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7FN2O4/c1-2-17-10(14)6-3-8(11)7(5-12)9(4-6)13(15)16/h3-4H,2H2,1H3
InChIKeyXWJLFRCSFYXTSQ-UHFFFAOYSA-N
MW238.17 g/mol
LogP1.78
Rot. Bonds3

About ethyl 4-cyano-3-fluoro-5-nitrobenzoate

ethyl 4-cyano-3-fluoro-5-nitrobenzoate (PubChem CID 134645242) has the molecular formula C10H7FN2O4 and a molecular weight of 238.17 g/mol. Its IUPAC name is ethyl 4-cyano-3-fluoro-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-cyano-3-fluoro-5-nitrobenzoate
PubChem CID134645242
Molecular FormulaC10H7FN2O4
Molecular Weight238.17 g/mol
Exact Mass238.04
IUPAC Nameethyl 4-cyano-3-fluoro-5-nitrobenzoate
SMILESCCOC(=O)c1cc(F)c(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7FN2O4/c1-2-17-10(14)6-3-8(11)7(5-12)9(4-6)13(15)16/h3-4H,2H2,1H3
InChIKeyXWJLFRCSFYXTSQ-UHFFFAOYSA-N
XLogP1.78
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 51.78
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 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
ethyl 4-cyano-3-fluoro-5-methoxybenzoate
CID 134644139
ethyl 4-fluoro-3-methyl-5-nitrobenzoate
CID 63210460
ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate
CID 131572689
2-fluoro-4-methyl-6-nitrobenzonitrile
CID 130981867
ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
ethyl 3-chloro-5-cyano-4-nitrobenzoate
CID 134651055
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654
2,4-difluoro-6-nitrobenzonitrile
CID 119017167
ethyl 2-(2-cyano-6-fluoro-3-nitrophenyl)acetate
CID 134654345
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-fluoro-5-nitrobenzoate?
The IUPAC name of ethyl 4-cyano-3-fluoro-5-nitrobenzoate (CID 134645242) is ethyl 4-cyano-3-fluoro-5-nitrobenzoate.
What is the SMILES notation for ethyl 4-cyano-3-fluoro-5-nitrobenzoate?
The canonical SMILES for ethyl 4-cyano-3-fluoro-5-nitrobenzoate is CCOC(=O)c1cc(F)c(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-cyano-3-fluoro-5-nitrobenzoate?
The InChIKey is XWJLFRCSFYXTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O4/c1-2-17-10(14)6-3-8(11)7(5-12)9(4-6)13(15)16/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-cyano-3-fluoro-5-nitrobenzoate?
ethyl 4-cyano-3-fluoro-5-nitrobenzoate has a molecular weight of 238.17 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-fluoro-5-nitrobenzoate is sourced from PubChem (CID 134645242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).