5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline

C13H17BrN2O4 — CID 133389019

IUPAC5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCCOCC1CCCO1
InChIInChI=1S/C13H17BrN2O4/c14-10-3-4-13(16(17)18)12(8-10)15-5-7-19-9-11-2-1-6-20-11/h3-4,8,11,15H,1-2,5-7,9H2
InChIKeyAXNKBBUTKDRLTC-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.96
Rot. Bonds7

About 5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline

5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline (PubChem CID 133389019) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline
PubChem CID133389019
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCCOCC1CCCO1
InChIInChI=1S/C13H17BrN2O4/c14-10-3-4-13(16(17)18)12(8-10)15-5-7-19-9-11-2-1-6-20-11/h3-4,8,11,15H,1-2,5-7,9H2
InChIKeyAXNKBBUTKDRLTC-UHFFFAOYSA-N
XLogP2.96
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine
CID 133314972
5-bromo-2-nitro-N-(2-piperidin-4-yloxyethyl)aniline
CID 65343067
5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline
CID 103853707
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine
CID 75371848
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407863
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990775
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407862
4-bromo-5-fluoro-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 66109877
4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline
CID 63828256

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline?
The IUPAC name of 5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline (CID 133389019) is 5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline.
What is the SMILES notation for 5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline?
The canonical SMILES for 5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline is O=[N+]([O-])c1ccc(Br)cc1NCCOCC1CCCO1.
What is the InChIKey of 5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline?
The InChIKey is AXNKBBUTKDRLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c14-10-3-4-13(16(17)18)12(8-10)15-5-7-19-9-11-2-1-6-20-11/h3-4,8,11,15H,1-2,5-7,9H2.
What are the key properties of 5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline?
5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline has a molecular weight of 345.19 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline is sourced from PubChem (CID 133389019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).