pentan-2-yl 3-fluoro-4-nitrobenzoate

C12H14FNO4 — CID 113248861

IUPACpentan-2-yl 3-fluoro-4-nitrobenzoate
SMILESCCCC(C)OC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H14FNO4/c1-3-4-8(2)18-12(15)9-5-6-11(14(16)17)10(13)7-9/h5-8H,3-4H2,1-2H3
InChIKeyUJPQVACROMESCU-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.08
Rot. Bonds5

About pentan-2-yl 3-fluoro-4-nitrobenzoate

pentan-2-yl 3-fluoro-4-nitrobenzoate (PubChem CID 113248861) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is pentan-2-yl 3-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Namepentan-2-yl 3-fluoro-4-nitrobenzoate
PubChem CID113248861
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Namepentan-2-yl 3-fluoro-4-nitrobenzoate
SMILESCCCC(C)OC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H14FNO4/c1-3-4-8(2)18-12(15)9-5-6-11(14(16)17)10(13)7-9/h5-8H,3-4H2,1-2H3
InChIKeyUJPQVACROMESCU-UHFFFAOYSA-N
XLogP3.08
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

pentan-2-yl 3,4-difluorobenzoate
CID 91716937
pentan-2-yl 4-chloro-3-nitrobenzoate
CID 103724503
butan-2-yl 4-fluoro-3-nitrobenzoate
CID 63841473
1-phenylethyl 3-fluoro-4-nitrobenzoate
CID 63840475
pentyl 3-fluoro-4-nitrobenzoate
CID 63841506
4-methylpentan-2-yl 3-chloro-4-nitrobenzoate
CID 82787588
3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide
CID 62681818
N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
CID 62680393
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
heptan-2-yl 4-fluoro-3-methylbenzoate
CID 122423278
N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide
CID 79482385

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 3-fluoro-4-nitrobenzoate?
The IUPAC name of pentan-2-yl 3-fluoro-4-nitrobenzoate (CID 113248861) is pentan-2-yl 3-fluoro-4-nitrobenzoate.
What is the SMILES notation for pentan-2-yl 3-fluoro-4-nitrobenzoate?
The canonical SMILES for pentan-2-yl 3-fluoro-4-nitrobenzoate is CCCC(C)OC(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of pentan-2-yl 3-fluoro-4-nitrobenzoate?
The InChIKey is UJPQVACROMESCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-3-4-8(2)18-12(15)9-5-6-11(14(16)17)10(13)7-9/h5-8H,3-4H2,1-2H3.
What are the key properties of pentan-2-yl 3-fluoro-4-nitrobenzoate?
pentan-2-yl 3-fluoro-4-nitrobenzoate has a molecular weight of 255.24 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 3-fluoro-4-nitrobenzoate is sourced from PubChem (CID 113248861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).