N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide

C10H9F2N3O4 — CID 107121809

IUPACN-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
SMILESCC(NC(=O)c1cc(F)cc([N+](=O)[O-])c1F)C(N)=O
InChIInChI=1S/C10H9F2N3O4/c1-4(9(13)16)14-10(17)6-2-5(11)3-7(8(6)12)15(18)19/h2-4H,1H3,(H2,13,16)(H,14,17)
InChIKeyRZQNVJNFCKETDP-UHFFFAOYSA-N
MW273.19 g/mol
LogP0.48
Rot. Bonds4

About N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide

N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide (PubChem CID 107121809) has the molecular formula C10H9F2N3O4 and a molecular weight of 273.19 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
PubChem CID107121809
Molecular FormulaC10H9F2N3O4
Molecular Weight273.19 g/mol
Exact Mass273.06
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
SMILESCC(NC(=O)c1cc(F)cc([N+](=O)[O-])c1F)C(N)=O
InChIInChI=1S/C10H9F2N3O4/c1-4(9(13)16)14-10(17)6-2-5(11)3-7(8(6)12)15(18)19/h2-4H,1H3,(H2,13,16)(H,14,17)
InChIKeyRZQNVJNFCKETDP-UHFFFAOYSA-N
XLogP0.48
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 50.48
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

3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121579
2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide
CID 107122263
N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122653
2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 107122292
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121611
N-(3-bromo-2-methylbutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107123556
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121
2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180625
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide
CID 107122109
methyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate
CID 107120864

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide (CID 107121809) is N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide is CC(NC(=O)c1cc(F)cc([N+](=O)[O-])c1F)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide?
The InChIKey is RZQNVJNFCKETDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O4/c1-4(9(13)16)14-10(17)6-2-5(11)3-7(8(6)12)15(18)19/h2-4H,1H3,(H2,13,16)(H,14,17).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide?
N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide has a molecular weight of 273.19 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide is sourced from PubChem (CID 107121809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).