pentyl 3-fluoro-4-nitrobenzoate

C12H14FNO4 — CID 63841506

IUPACpentyl 3-fluoro-4-nitrobenzoate
SMILESCCCCCOC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H14FNO4/c1-2-3-4-7-18-12(15)9-5-6-11(14(16)17)10(13)8-9/h5-6,8H,2-4,7H2,1H3
InChIKeyHDQZXJMSGKUIAR-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.08
Rot. Bonds6

About pentyl 3-fluoro-4-nitrobenzoate

pentyl 3-fluoro-4-nitrobenzoate (PubChem CID 63841506) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is pentyl 3-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Namepentyl 3-fluoro-4-nitrobenzoate
PubChem CID63841506
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Namepentyl 3-fluoro-4-nitrobenzoate
SMILESCCCCCOC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H14FNO4/c1-2-3-4-7-18-12(15)9-5-6-11(14(16)17)10(13)8-9/h5-6,8H,2-4,7H2,1H3
InChIKeyHDQZXJMSGKUIAR-UHFFFAOYSA-N
XLogP3.08
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': '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

pentyl 4-amino-3-nitrobenzoate
CID 14047496
3-phenoxypropyl 3-fluoro-4-nitrobenzoate
CID 56506305
tetradecyl 3,4-difluorobenzoate
CID 91717371
heptyl 2,5-difluoro-4-nitrobenzoate
CID 104700549
butyl 3-formyl-4-nitrobenzoate
CID 91501661
butyl 2,4-difluoro-5-nitrobenzoate
CID 113269858
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
pentan-2-yl 3-fluoro-4-nitrobenzoate
CID 113248861
butyl 4-(bromomethyl)-3-fluorobenzoate
CID 126546035
methyl 4-nitro-3-octoxybenzoate
CID 18462171
(2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate
CID 63118911
butyl 4-chloro-3-fluorobenzoate
CID 107989502

Frequently Asked Questions

What is the IUPAC name of pentyl 3-fluoro-4-nitrobenzoate?
The IUPAC name of pentyl 3-fluoro-4-nitrobenzoate (CID 63841506) is pentyl 3-fluoro-4-nitrobenzoate.
What is the SMILES notation for pentyl 3-fluoro-4-nitrobenzoate?
The canonical SMILES for pentyl 3-fluoro-4-nitrobenzoate is CCCCCOC(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of pentyl 3-fluoro-4-nitrobenzoate?
The InChIKey is HDQZXJMSGKUIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-2-3-4-7-18-12(15)9-5-6-11(14(16)17)10(13)8-9/h5-6,8H,2-4,7H2,1H3.
What are the key properties of pentyl 3-fluoro-4-nitrobenzoate?
pentyl 3-fluoro-4-nitrobenzoate has a molecular weight of 255.24 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-fluoro-4-nitrobenzoate is sourced from PubChem (CID 63841506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).