N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide

C13H17BrN2O4 — CID 106307487

IUPACN-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NCCCOCCBr)c1
InChIInChI=1S/C13H17BrN2O4/c1-10-3-4-12(16(18)19)11(9-10)13(17)15-6-2-7-20-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,15,17)
InChIKeyXDKZRYKSMZLRFU-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.43
Rot. Bonds8

About N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide

N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide (PubChem CID 106307487) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide
PubChem CID106307487
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC NameN-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NCCCOCCBr)c1
InChIInChI=1S/C13H17BrN2O4/c1-10-3-4-12(16(18)19)11(9-10)13(17)15-6-2-7-20-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,15,17)
InChIKeyXDKZRYKSMZLRFU-UHFFFAOYSA-N
XLogP2.43
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chloro-4-methylbenzamide
CID 106307690
N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide
CID 82993906
N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide
CID 106307788
N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide
CID 103861556
2-amino-N-(3-butoxypropyl)-5-methylbenzamide
CID 110485990
N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide
CID 65461021
N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333
5-methyl-2-nitro-N-(piperidin-4-ylmethyl)benzamide
CID 65461649
5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide
CID 60667505
5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86929022
5-amino-N-(2-butoxyethyl)-2-nitrobenzamide
CID 62186340
N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide
CID 114309493

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide?
The IUPAC name of N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide (CID 106307487) is N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)NCCCOCCBr)c1.
What is the InChIKey of N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide?
The InChIKey is XDKZRYKSMZLRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-10-3-4-12(16(18)19)11(9-10)13(17)15-6-2-7-20-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,15,17).
What are the key properties of N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide?
N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide has a molecular weight of 345.19 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 106307487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).