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

C11H10FN3O3 — CID 55104035

IUPACN-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide
SMILESCC(CC#N)NC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H10FN3O3/c1-7(4-5-13)14-11(16)8-2-3-10(15(17)18)9(12)6-8/h2-3,6-7H,4H2,1H3,(H,14,16)
InChIKeyBVTYZTJIWXIATO-UHFFFAOYSA-N
MW251.22 g/mol
LogP1.77
Rot. Bonds4

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

N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide (PubChem CID 55104035) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide
PubChem CID55104035
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC NameN-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide
SMILESCC(CC#N)NC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H10FN3O3/c1-7(4-5-13)14-11(16)8-2-3-10(15(17)18)9(12)6-8/h2-3,6-7H,4H2,1H3,(H,14,16)
InChIKeyBVTYZTJIWXIATO-UHFFFAOYSA-N
XLogP1.77
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 51.77
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'}

Analyze N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699357
N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide
CID 113235175
N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide
CID 55101211
3-fluoro-N-hex-5-yn-3-yl-4-nitrobenzamide
CID 113241245
3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 62680932
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
N-(1-cyanopropan-2-yl)-2-nitrobenzamide
CID 62090619
3-fluoro-4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 62681450
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 113238450
4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60659842
N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide
CID 103956790

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide (CID 55104035) is N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide is CC(CC#N)NC(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide?
The InChIKey is BVTYZTJIWXIATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3/c1-7(4-5-13)14-11(16)8-2-3-10(15(17)18)9(12)6-8/h2-3,6-7H,4H2,1H3,(H,14,16).
What are the key properties of N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide?
N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide has a molecular weight of 251.22 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide is sourced from PubChem (CID 55104035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).