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

C9H7BrF2N2O3 — CID 107122528

IUPACN-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
SMILESO=C(NCCBr)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C9H7BrF2N2O3/c10-1-2-13-9(15)6-3-5(11)4-7(8(6)12)14(16)17/h3-4H,1-2H2,(H,13,15)
InChIKeyPGJFYQUNICDVKH-UHFFFAOYSA-N
MW309.07 g/mol
LogP2.00
Rot. Bonds4

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

N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide (PubChem CID 107122528) has the molecular formula C9H7BrF2N2O3 and a molecular weight of 309.07 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
PubChem CID107122528
Molecular FormulaC9H7BrF2N2O3
Molecular Weight309.07 g/mol
Exact Mass307.96
IUPAC NameN-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
SMILESO=C(NCCBr)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C9H7BrF2N2O3/c10-1-2-13-9(15)6-3-5(11)4-7(8(6)12)14(16)17/h3-4H,1-2H2,(H,13,15)
InChIKeyPGJFYQUNICDVKH-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-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317184
N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107123522
2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide
CID 107122001
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide
CID 107121702
N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide
CID 107123554
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121
2,5-difluoro-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 107122076
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107122397

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide?
The IUPAC name of N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide (CID 107122528) is N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide is O=C(NCCBr)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide?
The InChIKey is PGJFYQUNICDVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2N2O3/c10-1-2-13-9(15)6-3-5(11)4-7(8(6)12)14(16)17/h3-4H,1-2H2,(H,13,15).
What are the key properties of N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide?
N-(2-bromoethyl)-2,5-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)-2,5-difluoro-3-nitrobenzamide is sourced from PubChem (CID 107122528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).