butyl 3-fluoro-2-nitrobenzoate

C11H12FNO4 — CID 121300251

IUPACbutyl 3-fluoro-2-nitrobenzoate
SMILESCCCCOC(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4/c1-2-3-7-17-11(14)8-5-4-6-9(12)10(8)13(15)16/h4-6H,2-3,7H2,1H3
InChIKeyXWVZXOUSFKIMNB-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.69
Rot. Bonds5

About butyl 3-fluoro-2-nitrobenzoate

butyl 3-fluoro-2-nitrobenzoate (PubChem CID 121300251) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is butyl 3-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Namebutyl 3-fluoro-2-nitrobenzoate
PubChem CID121300251
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Namebutyl 3-fluoro-2-nitrobenzoate
SMILESCCCCOC(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4/c1-2-3-7-17-11(14)8-5-4-6-9(12)10(8)13(15)16/h4-6H,2-3,7H2,1H3
InChIKeyXWVZXOUSFKIMNB-UHFFFAOYSA-N
XLogP2.69
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

hexyl 3-chloro-2-nitrobenzoate
CID 113333624
butyl 2-amino-3-fluorobenzoate
CID 80502132
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
butyl 2,4-difluoro-5-nitrobenzoate
CID 113269858
dibutyl benzene-1,2-dicarboxylate
CID 69108201
tridecyl 2-fluorobenzoate
CID 579690
3-hydroxypropyl 3-amino-2-nitrobenzoate
CID 67708329
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233814
hexyl 2-chloro-3-nitrobenzoate
CID 112580730
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340

Frequently Asked Questions

What is the IUPAC name of butyl 3-fluoro-2-nitrobenzoate?
The IUPAC name of butyl 3-fluoro-2-nitrobenzoate (CID 121300251) is butyl 3-fluoro-2-nitrobenzoate.
What is the SMILES notation for butyl 3-fluoro-2-nitrobenzoate?
The canonical SMILES for butyl 3-fluoro-2-nitrobenzoate is CCCCOC(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of butyl 3-fluoro-2-nitrobenzoate?
The InChIKey is XWVZXOUSFKIMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-2-3-7-17-11(14)8-5-4-6-9(12)10(8)13(15)16/h4-6H,2-3,7H2,1H3.
What are the key properties of butyl 3-fluoro-2-nitrobenzoate?
butyl 3-fluoro-2-nitrobenzoate has a molecular weight of 241.22 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-fluoro-2-nitrobenzoate is sourced from PubChem (CID 121300251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).