N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide

C11H10FN3O3 — CID 61119679

IUPACN-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide
SMILESCCC(C#N)NC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10FN3O3/c1-2-8(6-13)14-11(16)9-5-7(12)3-4-10(9)15(17)18/h3-5,8H,2H2,1H3,(H,14,16)
InChIKeyVZSXWUNICKXPMJ-UHFFFAOYSA-N
MW251.22 g/mol
LogP1.77
Rot. Bonds4

About N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide

N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide (PubChem CID 61119679) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide
PubChem CID61119679
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC NameN-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide
SMILESCCC(C#N)NC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10FN3O3/c1-2-8(6-13)14-11(16)9-5-7(12)3-4-10(9)15(17)18/h3-5,8H,2H2,1H3,(H,14,16)
InChIKeyVZSXWUNICKXPMJ-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'}

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Related Compounds

N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 65315617
N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide
CID 120505682
N-(1-chloropropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 114299406
N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide
CID 61119021
5-fluoro-2-nitro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 61041542
N-(2-aminobutyl)-5-fluoro-2-nitrobenzamide
CID 63733638
N-(3-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 62667750
5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
CID 106349369
N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide
CID 61118874
2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid
CID 62479845
N-(4-ethylphenyl)-5-fluoro-2-nitrobenzamide
CID 60875833
N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide
CID 104783373

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide (CID 61119679) is N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide is CCC(C#N)NC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide?
The InChIKey is VZSXWUNICKXPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3/c1-2-8(6-13)14-11(16)9-5-7(12)3-4-10(9)15(17)18/h3-5,8H,2H2,1H3,(H,14,16).
What are the key properties of N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide?
N-(1-cyanopropyl)-5-fluoro-2-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-cyanopropyl)-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 61119679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).