butan-2-yl 4-fluoro-3-nitrobenzoate

C11H12FNO4 — CID 63841473

IUPACbutan-2-yl 4-fluoro-3-nitrobenzoate
SMILESCCC(C)OC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12FNO4/c1-3-7(2)17-11(14)8-4-5-9(12)10(6-8)13(15)16/h4-7H,3H2,1-2H3
InChIKeyYLZWYPGSOJRYBS-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.69
Rot. Bonds4

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

butan-2-yl 4-fluoro-3-nitrobenzoate (PubChem CID 63841473) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is butan-2-yl 4-fluoro-3-nitrobenzoate.

Molecular Properties

Compound Namebutan-2-yl 4-fluoro-3-nitrobenzoate
PubChem CID63841473
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Namebutan-2-yl 4-fluoro-3-nitrobenzoate
SMILESCCC(C)OC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12FNO4/c1-3-7(2)17-11(14)8-4-5-9(12)10(6-8)13(15)16/h4-7H,3H2,1-2H3
InChIKeyYLZWYPGSOJRYBS-UHFFFAOYSA-N
XLogP2.69
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

pentan-2-yl 3-fluoro-4-nitrobenzoate
CID 113248861
butan-2-yl 4-nitrobenzoate
CID 591695
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
pentan-2-yl 4-chloro-3-nitrobenzoate
CID 103724503
N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide
CID 63836885
butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate
CID 65397892
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 113238450
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid
CID 69210901
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
4-methylpentan-2-yl 3-chloro-4-nitrobenzoate
CID 82787588
4-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 62198938

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-fluoro-3-nitrobenzoate?
The IUPAC name of butan-2-yl 4-fluoro-3-nitrobenzoate (CID 63841473) is butan-2-yl 4-fluoro-3-nitrobenzoate.
What is the SMILES notation for butan-2-yl 4-fluoro-3-nitrobenzoate?
The canonical SMILES for butan-2-yl 4-fluoro-3-nitrobenzoate is CCC(C)OC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of butan-2-yl 4-fluoro-3-nitrobenzoate?
The InChIKey is YLZWYPGSOJRYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-3-7(2)17-11(14)8-4-5-9(12)10(6-8)13(15)16/h4-7H,3H2,1-2H3.
What are the key properties of butan-2-yl 4-fluoro-3-nitrobenzoate?
butan-2-yl 4-fluoro-3-nitrobenzoate has a molecular weight of 241.22 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-fluoro-3-nitrobenzoate is sourced from PubChem (CID 63841473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).