methyl 5-cyano-3-fluoro-2-nitrobenzoate

C9H5FN2O4 — CID 134647283

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

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

methyl 5-cyano-3-fluoro-2-nitrobenzoate (PubChem CID 134647283) has the molecular formula C9H5FN2O4 and a molecular weight of 224.15 g/mol. Its IUPAC name is methyl 5-cyano-3-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-cyano-3-fluoro-2-nitrobenzoate
PubChem CID134647283
Molecular FormulaC9H5FN2O4
Molecular Weight224.15 g/mol
Exact Mass224.02
IUPAC Namemethyl 5-cyano-3-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1cc(C#N)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H5FN2O4/c1-16-9(13)6-2-5(4-11)3-7(10)8(6)12(14)15/h2-3H,1H3
InChIKeyQMSWQFCJKVXVJV-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 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate
CID 134647579
methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate
CID 134645992
methyl 3-cyano-5-fluoro-2-nitrobenzoate
CID 134647207
methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
methyl 2-cyano-4-fluoro-5-nitrobenzoate
CID 134647263
3-acetyl-5-methoxy-4-nitrobenzonitrile
CID 131302572
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate
CID 134648130
methyl 3-bromo-5-fluoro-2-nitrobenzoate
CID 131273964
ethyl 3-bromo-5-cyano-2-nitrobenzoate
CID 134650501

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-3-fluoro-2-nitrobenzoate?
The IUPAC name of methyl 5-cyano-3-fluoro-2-nitrobenzoate (CID 134647283) is methyl 5-cyano-3-fluoro-2-nitrobenzoate.
What is the SMILES notation for methyl 5-cyano-3-fluoro-2-nitrobenzoate?
The canonical SMILES for methyl 5-cyano-3-fluoro-2-nitrobenzoate is COC(=O)c1cc(C#N)cc(F)c1[N+](=O)[O-].
What is the InChIKey of methyl 5-cyano-3-fluoro-2-nitrobenzoate?
The InChIKey is QMSWQFCJKVXVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2O4/c1-16-9(13)6-2-5(4-11)3-7(10)8(6)12(14)15/h2-3H,1H3.
What are the key properties of methyl 5-cyano-3-fluoro-2-nitrobenzoate?
methyl 5-cyano-3-fluoro-2-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 5-cyano-3-fluoro-2-nitrobenzoate is sourced from PubChem (CID 134647283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).