butyl 2,4-difluoro-5-nitrobenzoate

C11H11F2NO4 — CID 113269858

IUPACbutyl 2,4-difluoro-5-nitrobenzoate
SMILESCCCCOC(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H11F2NO4/c1-2-3-4-18-11(15)7-5-10(14(16)17)9(13)6-8(7)12/h5-6H,2-4H2,1H3
InChIKeyNEPDAQLXRGNVIU-UHFFFAOYSA-N
MW259.21 g/mol
LogP2.83
Rot. Bonds5

About butyl 2,4-difluoro-5-nitrobenzoate

butyl 2,4-difluoro-5-nitrobenzoate (PubChem CID 113269858) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is butyl 2,4-difluoro-5-nitrobenzoate.

Molecular Properties

Compound Namebutyl 2,4-difluoro-5-nitrobenzoate
PubChem CID113269858
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Namebutyl 2,4-difluoro-5-nitrobenzoate
SMILESCCCCOC(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H11F2NO4/c1-2-3-4-18-11(15)7-5-10(14(16)17)9(13)6-8(7)12/h5-6H,2-4H2,1H3
InChIKeyNEPDAQLXRGNVIU-UHFFFAOYSA-N
XLogP2.83
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 52.83
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

heptyl 2,5-difluoro-4-nitrobenzoate
CID 104700549
pentyl 3-fluoro-4-nitrobenzoate
CID 63841506
butyl 3-fluoro-2-nitrobenzoate
CID 121300251
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855
iodo 2,4-difluoro-5-nitrobenzoate
CID 143303840
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
2-propoxyethyl 4,5-difluoro-2-nitrobenzoate
CID 63840610
hexyl 2-amino-5-methyl-3-nitrobenzoate
CID 81442663
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308

Frequently Asked Questions

What is the IUPAC name of butyl 2,4-difluoro-5-nitrobenzoate?
The IUPAC name of butyl 2,4-difluoro-5-nitrobenzoate (CID 113269858) is butyl 2,4-difluoro-5-nitrobenzoate.
What is the SMILES notation for butyl 2,4-difluoro-5-nitrobenzoate?
The canonical SMILES for butyl 2,4-difluoro-5-nitrobenzoate is CCCCOC(=O)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of butyl 2,4-difluoro-5-nitrobenzoate?
The InChIKey is NEPDAQLXRGNVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c1-2-3-4-18-11(15)7-5-10(14(16)17)9(13)6-8(7)12/h5-6H,2-4H2,1H3.
What are the key properties of butyl 2,4-difluoro-5-nitrobenzoate?
butyl 2,4-difluoro-5-nitrobenzoate has a molecular weight of 259.21 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,4-difluoro-5-nitrobenzoate is sourced from PubChem (CID 113269858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).