ethyl 2-cyano-5-fluoro-3-nitrobenzoate

C10H7FN2O4 — CID 134643608

IUPACethyl 2-cyano-5-fluoro-3-nitrobenzoate
SMILESCCOC(=O)c1cc(F)cc([N+](=O)[O-])c1C#N
InChIInChI=1S/C10H7FN2O4/c1-2-17-10(14)7-3-6(11)4-9(13(15)16)8(7)5-12/h3-4H,2H2,1H3
InChIKeyVAHMQBFZYFSUEE-UHFFFAOYSA-N
MW238.17 g/mol
LogP1.78
Rot. Bonds3

About ethyl 2-cyano-5-fluoro-3-nitrobenzoate

ethyl 2-cyano-5-fluoro-3-nitrobenzoate (PubChem CID 134643608) has the molecular formula C10H7FN2O4 and a molecular weight of 238.17 g/mol. Its IUPAC name is ethyl 2-cyano-5-fluoro-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-fluoro-3-nitrobenzoate
PubChem CID134643608
Molecular FormulaC10H7FN2O4
Molecular Weight238.17 g/mol
Exact Mass238.04
IUPAC Nameethyl 2-cyano-5-fluoro-3-nitrobenzoate
SMILESCCOC(=O)c1cc(F)cc([N+](=O)[O-])c1C#N
InChIInChI=1S/C10H7FN2O4/c1-2-17-10(14)7-3-6(11)4-9(13(15)16)8(7)5-12/h3-4H,2H2,1H3
InChIKeyVAHMQBFZYFSUEE-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-3-ethyl-5-fluorobenzoate
CID 134643124
ethyl 4-cyano-3-fluoro-5-nitrobenzoate
CID 134645242
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 2-cyano-5-nitro-3-sulfanylbenzoate
CID 134641456
ethyl 2-bromo-3-cyano-4-nitrobenzoate
CID 134650486
ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate
CID 165351714
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654
ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate
CID 134650752
ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate
CID 134644583
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
2,4-difluoro-6-nitrobenzonitrile
CID 119017167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-fluoro-3-nitrobenzoate?
The IUPAC name of ethyl 2-cyano-5-fluoro-3-nitrobenzoate (CID 134643608) is ethyl 2-cyano-5-fluoro-3-nitrobenzoate.
What is the SMILES notation for ethyl 2-cyano-5-fluoro-3-nitrobenzoate?
The canonical SMILES for ethyl 2-cyano-5-fluoro-3-nitrobenzoate is CCOC(=O)c1cc(F)cc([N+](=O)[O-])c1C#N.
What is the InChIKey of ethyl 2-cyano-5-fluoro-3-nitrobenzoate?
The InChIKey is VAHMQBFZYFSUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O4/c1-2-17-10(14)7-3-6(11)4-9(13(15)16)8(7)5-12/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-cyano-5-fluoro-3-nitrobenzoate?
ethyl 2-cyano-5-fluoro-3-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 2-cyano-5-fluoro-3-nitrobenzoate is sourced from PubChem (CID 134643608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).