methyl 2-cyano-4-fluoro-5-nitrobenzoate

C9H5FN2O4 — CID 134647263

IUPACmethyl 2-cyano-4-fluoro-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(F)cc1C#N
InChIInChI=1S/C9H5FN2O4/c1-16-9(13)6-3-8(12(14)15)7(10)2-5(6)4-11/h2-3H,1H3
InChIKeyPZTAPOWCFUXAJA-UHFFFAOYSA-N
MW224.15 g/mol
LogP1.39
Rot. Bonds2

About methyl 2-cyano-4-fluoro-5-nitrobenzoate

methyl 2-cyano-4-fluoro-5-nitrobenzoate (PubChem CID 134647263) has the molecular formula C9H5FN2O4 and a molecular weight of 224.15 g/mol. Its IUPAC name is methyl 2-cyano-4-fluoro-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-fluoro-5-nitrobenzoate
PubChem CID134647263
Molecular FormulaC9H5FN2O4
Molecular Weight224.15 g/mol
Exact Mass224.02
IUPAC Namemethyl 2-cyano-4-fluoro-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(F)cc1C#N
InChIInChI=1S/C9H5FN2O4/c1-16-9(13)6-3-8(12(14)15)7(10)2-5(6)4-11/h2-3H,1H3
InChIKeyPZTAPOWCFUXAJA-UHFFFAOYSA-N
XLogP1.39
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.15
LogP ≤ 51.39
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

methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate
CID 134645619
methyl 4-fluoro-2-formyl-5-nitrobenzoate
CID 171010714
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
methyl 4-cyano-5-methyl-2-nitrobenzoate
CID 134647988
methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate
CID 58575084
methyl 3-cyano-5-fluoro-2-nitrobenzoate
CID 134647207
methyl 4-bromo-5-cyano-2-nitrobenzoate
CID 131568230
methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate
CID 134646450
methyl 5-cyano-3-fluoro-2-nitrobenzoate
CID 134647283
methyl 2-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134646530
methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
CID 66717867
4-cyano-2-fluoro-5-nitrobenzoic acid
CID 45073549

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-fluoro-5-nitrobenzoate?
The IUPAC name of methyl 2-cyano-4-fluoro-5-nitrobenzoate (CID 134647263) is methyl 2-cyano-4-fluoro-5-nitrobenzoate.
What is the SMILES notation for methyl 2-cyano-4-fluoro-5-nitrobenzoate?
The canonical SMILES for methyl 2-cyano-4-fluoro-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(F)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-fluoro-5-nitrobenzoate?
The InChIKey is PZTAPOWCFUXAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2O4/c1-16-9(13)6-3-8(12(14)15)7(10)2-5(6)4-11/h2-3H,1H3.
What are the key properties of methyl 2-cyano-4-fluoro-5-nitrobenzoate?
methyl 2-cyano-4-fluoro-5-nitrobenzoate has a molecular weight of 224.15 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-fluoro-5-nitrobenzoate is sourced from PubChem (CID 134647263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).