N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide

C11H13BrN2O3 — CID 80659716

IUPACN-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
SMILESCc1c(C(=O)N(C)CCBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O3/c1-8-9(11(15)13(2)7-6-12)4-3-5-10(8)14(16)17/h3-5H,6-7H2,1-2H3
InChIKeyXDVNKPMHEMHSEX-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.37
Rot. Bonds4

About N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide

N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide (PubChem CID 80659716) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
PubChem CID80659716
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC NameN-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
SMILESCc1c(C(=O)N(C)CCBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O3/c1-8-9(11(15)13(2)7-6-12)4-3-5-10(8)14(16)17/h3-5H,6-7H2,1-2H3
InChIKeyXDVNKPMHEMHSEX-UHFFFAOYSA-N
XLogP2.37
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.37
H-Bond Donors ≤ 50
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

4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide
CID 112794009
N-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide
CID 102872460
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 26863291
N,2-dimethyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 18117285
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
CID 112704636
N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 64510814
N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 106441083
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19458385
N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 27822984
N-(4-hydroxyphenyl)-N,2-dimethyl-3-nitrobenzamide
CID 28739109

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide?
The IUPAC name of N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide (CID 80659716) is N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide?
The canonical SMILES for N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide is Cc1c(C(=O)N(C)CCBr)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide?
The InChIKey is XDVNKPMHEMHSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-8-9(11(15)13(2)7-6-12)4-3-5-10(8)14(16)17/h3-5H,6-7H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide?
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide has a molecular weight of 301.14 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 80659716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).