N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide

C12H12FN3O3 — CID 55101211

IUPACN-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide
SMILESCCC(CC#N)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12FN3O3/c1-2-9(5-6-14)15-12(17)8-3-4-10(13)11(7-8)16(18)19/h3-4,7,9H,2,5H2,1H3,(H,15,17)
InChIKeyLYQCJIMPZJIBHX-UHFFFAOYSA-N
MW265.24 g/mol
LogP2.16
Rot. Bonds5

About N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide

N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide (PubChem CID 55101211) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide
PubChem CID55101211
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC NameN-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide
SMILESCCC(CC#N)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12FN3O3/c1-2-9(5-6-14)15-12(17)8-3-4-10(13)11(7-8)16(18)19/h3-4,7,9H,2,5H2,1H3,(H,15,17)
InChIKeyLYQCJIMPZJIBHX-UHFFFAOYSA-N
XLogP2.16
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
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

4-fluoro-N-hexan-3-yl-3-nitrobenzamide
CID 55031524
4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide
CID 113495684
3-fluoro-N-hex-5-yn-3-yl-4-nitrobenzamide
CID 113241245
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide
CID 63836885
N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide
CID 55104035
N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide
CID 63185622
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912
4-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 62198938
4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60659842
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 113238450
4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide
CID 113442307

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide?
The IUPAC name of N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide (CID 55101211) is N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide.
What is the SMILES notation for N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide?
The canonical SMILES for N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide is CCC(CC#N)NC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide?
The InChIKey is LYQCJIMPZJIBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-2-9(5-6-14)15-12(17)8-3-4-10(13)11(7-8)16(18)19/h3-4,7,9H,2,5H2,1H3,(H,15,17).
What are the key properties of N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide?
N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide has a molecular weight of 265.24 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide is sourced from PubChem (CID 55101211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).