N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide

C12H12F2N2O3 — CID 107122006

IUPACN-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide
SMILESCC1(C)CC1NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H12F2N2O3/c1-12(2)5-9(12)15-11(17)7-3-6(13)4-8(10(7)14)16(18)19/h3-4,9H,5H2,1-2H3,(H,15,17)
InChIKeyLAAPSGCIDXERAM-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.40
Rot. Bonds3

About N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide

N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide (PubChem CID 107122006) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.24 g/mol. Its IUPAC name is N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide
PubChem CID107122006
Molecular FormulaC12H12F2N2O3
Molecular Weight270.24 g/mol
Exact Mass270.08
IUPAC NameN-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide
SMILESCC1(C)CC1NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H12F2N2O3/c1-12(2)5-9(12)15-11(17)7-3-6(13)4-8(10(7)14)16(18)19/h3-4,9H,5H2,1-2H3,(H,15,17)
InChIKeyLAAPSGCIDXERAM-UHFFFAOYSA-N
XLogP2.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62180358
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide
CID 106366051
2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107122300
N-(1-ethylcyclobutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122311
2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180625
N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide
CID 107123554
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107121809
N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122425
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide?
The IUPAC name of N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide (CID 107122006) is N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide is CC1(C)CC1NC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide?
The InChIKey is LAAPSGCIDXERAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-12(2)5-9(12)15-11(17)7-3-6(13)4-8(10(7)14)16(18)19/h3-4,9H,5H2,1-2H3,(H,15,17).
What are the key properties of N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide?
N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide has a molecular weight of 270.24 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide is sourced from PubChem (CID 107122006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).