2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide

C12H13F2N3O4 — CID 103740568

IUPAC2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
SMILESCC(C)NC(=O)CNC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H13F2N3O4/c1-6(2)16-9(18)5-15-12(19)10-7(13)3-4-8(11(10)14)17(20)21/h3-4,6H,5H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyDKLKVYHGLJQDJT-UHFFFAOYSA-N
MW301.25 g/mol
LogP1.13
Rot. Bonds5

About 2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide

2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide (PubChem CID 103740568) has the molecular formula C12H13F2N3O4 and a molecular weight of 301.25 g/mol. Its IUPAC name is 2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
PubChem CID103740568
Molecular FormulaC12H13F2N3O4
Molecular Weight301.25 g/mol
Exact Mass301.09
IUPAC Name2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
SMILESCC(C)NC(=O)CNC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H13F2N3O4/c1-6(2)16-9(18)5-15-12(19)10-7(13)3-4-8(11(10)14)17(20)21/h3-4,6H,5H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyDKLKVYHGLJQDJT-UHFFFAOYSA-N
XLogP1.13
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 51.13
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

2,6-difluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 113252599
3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 79773538
2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104582048
2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide
CID 103740622
2,6-difluoro-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742620
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide
CID 103740069
N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103740035
2-amino-6-fluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 107122948
N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773252

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The IUPAC name of 2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide (CID 103740568) is 2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The canonical SMILES for 2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide is CC(C)NC(=O)CNC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The InChIKey is DKLKVYHGLJQDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O4/c1-6(2)16-9(18)5-15-12(19)10-7(13)3-4-8(11(10)14)17(20)21/h3-4,6H,5H2,1-2H3,(H,15,19)(H,16,18).
What are the key properties of 2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide has a molecular weight of 301.25 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 103740568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).