N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide

C16H14FN3O4 — CID 51149919

IUPACN-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H14FN3O4/c1-10(15(21)19-14-8-3-2-7-13(14)17)18-16(22)11-5-4-6-12(9-11)20(23)24/h2-10H,1H3,(H,18,22)(H,19,21)
InChIKeyCDOQKRUNIDRMGV-UHFFFAOYSA-N
MW331.30 g/mol
LogP2.49
Rot. Bonds5

About N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide

N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 51149919) has the molecular formula C16H14FN3O4 and a molecular weight of 331.30 g/mol. Its IUPAC name is N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID51149919
Molecular FormulaC16H14FN3O4
Molecular Weight331.30 g/mol
Exact Mass331.10
IUPAC NameN-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H14FN3O4/c1-10(15(21)19-14-8-3-2-7-13(14)17)18-16(22)11-5-4-6-12(9-11)20(23)24/h2-10H,1H3,(H,18,22)(H,19,21)
InChIKeyCDOQKRUNIDRMGV-UHFFFAOYSA-N
XLogP2.49
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
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-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9210255
N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 8926951
N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55342944
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9138806
3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide
CID 9040600
N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide
CID 880113
3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide
CID 51151547
N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55342835
3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 9138986
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide (CID 51149919) is N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1F.
What is the InChIKey of N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is CDOQKRUNIDRMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O4/c1-10(15(21)19-14-8-3-2-7-13(14)17)18-16(22)11-5-4-6-12(9-11)20(23)24/h2-10H,1H3,(H,18,22)(H,19,21).
What are the key properties of N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 331.30 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 51149919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).