2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide

C11H11F2N3O4 — CID 107122001

IUPAC2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide
SMILESCNC(=O)CCNC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H11F2N3O4/c1-14-9(17)2-3-15-11(18)7-4-6(12)5-8(10(7)13)16(19)20/h4-5H,2-3H2,1H3,(H,14,17)(H,15,18)
InChIKeyQTNOAWOSUWCVIQ-UHFFFAOYSA-N
MW287.22 g/mol
LogP0.74
Rot. Bonds5

About 2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide

2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide (PubChem CID 107122001) has the molecular formula C11H11F2N3O4 and a molecular weight of 287.22 g/mol. Its IUPAC name is 2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide
PubChem CID107122001
Molecular FormulaC11H11F2N3O4
Molecular Weight287.22 g/mol
Exact Mass287.07
IUPAC Name2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide
SMILESCNC(=O)CCNC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H11F2N3O4/c1-14-9(17)2-3-15-11(18)7-4-6(12)5-8(10(7)13)16(19)20/h4-5H,2-3H2,1H3,(H,14,17)(H,15,18)
InChIKeyQTNOAWOSUWCVIQ-UHFFFAOYSA-N
XLogP0.74
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 50.74
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-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528
2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317184
N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide
CID 107121702
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
CID 62174870
N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107123522
N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107122397
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide
CID 107122103
2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 107122060
5-fluoro-2-hydroxy-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 79881248

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide (CID 107122001) is 2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide is CNC(=O)CCNC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide?
The InChIKey is QTNOAWOSUWCVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O4/c1-14-9(17)2-3-15-11(18)7-4-6(12)5-8(10(7)13)16(19)20/h4-5H,2-3H2,1H3,(H,14,17)(H,15,18).
What are the key properties of 2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide?
2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide has a molecular weight of 287.22 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide is sourced from PubChem (CID 107122001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).