N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide

C9H7BrF2N2O3 — CID 79772843

IUPACN-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
SMILESO=C(NCCBr)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C9H7BrF2N2O3/c10-3-4-13-9(15)7-5(11)1-2-6(8(7)12)14(16)17/h1-2H,3-4H2,(H,13,15)
InChIKeyDGRMSWNBTCIQIO-UHFFFAOYSA-N
MW309.07 g/mol
LogP2.00
Rot. Bonds4

About N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide

N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide (PubChem CID 79772843) has the molecular formula C9H7BrF2N2O3 and a molecular weight of 309.07 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
PubChem CID79772843
Molecular FormulaC9H7BrF2N2O3
Molecular Weight309.07 g/mol
Exact Mass307.96
IUPAC NameN-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
SMILESO=C(NCCBr)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C9H7BrF2N2O3/c10-3-4-13-9(15)7-5(11)1-2-6(8(7)12)14(16)17/h1-2H,3-4H2,(H,13,15)
InChIKeyDGRMSWNBTCIQIO-UHFFFAOYSA-N
XLogP2.00
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.07
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide
CID 106307788
N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773252
2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 103740573
2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide
CID 103740692
2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104582048
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-(1,3-thiazol-2-yl)ethyl]benzamide
CID 103740642
2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103740568
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103740035
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide
CID 103740040

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide?
The IUPAC name of N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide (CID 79772843) is N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide is O=C(NCCBr)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide?
The InChIKey is DGRMSWNBTCIQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2N2O3/c10-3-4-13-9(15)7-5(11)1-2-6(8(7)12)14(16)17/h1-2H,3-4H2,(H,13,15).
What are the key properties of N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide?
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide has a molecular weight of 309.07 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide is sourced from PubChem (CID 79772843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).