4-(4-nitrophenyl)butylazanium bromide

C10H15BrN2O2 — CID 163585899

IUPAC4-(4-nitrophenyl)butylazanium bromide
SMILES[Br-].[NH3+]CCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14N2O2.BrH/c11-8-2-1-3-9-4-6-10(7-5-9)12(13)14;/h4-7H,1-3,8,11H2;1H
InChIKeyGLKZRHMAHFRCNO-UHFFFAOYSA-N
MW275.15 g/mol
LogP-1.84
Rot. Bonds5

About 4-(4-nitrophenyl)butylazanium bromide

4-(4-nitrophenyl)butylazanium bromide (PubChem CID 163585899) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 4-(4-nitrophenyl)butylazanium bromide.

Molecular Properties

Compound Name4-(4-nitrophenyl)butylazanium bromide
PubChem CID163585899
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Name4-(4-nitrophenyl)butylazanium bromide
SMILES[Br-].[NH3+]CCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14N2O2.BrH/c11-8-2-1-3-9-4-6-10(7-5-9)12(13)14;/h4-7H,1-3,8,11H2;1H
InChIKeyGLKZRHMAHFRCNO-UHFFFAOYSA-N
XLogP-1.84
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 5-1.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
6-(4-nitrophenyl)hexane-1-thiol
CID 10586091
5-(4-nitrophenyl)pentanenitrile
CID 13350834
1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
CID 141240349
1-(4-azidobutyl)-4-nitrobenzene
CID 59154539
1-but-3-enyl-4-nitrobenzene
CID 18993436
N-hydroxy-5-(4-nitrophenyl)pentanamide
CID 142619075
ethane;1-nitro-4-propylbenzene
CID 123575523
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)butylazanium bromide?
The IUPAC name of 4-(4-nitrophenyl)butylazanium bromide (CID 163585899) is 4-(4-nitrophenyl)butylazanium bromide.
What is the SMILES notation for 4-(4-nitrophenyl)butylazanium bromide?
The canonical SMILES for 4-(4-nitrophenyl)butylazanium bromide is [Br-].[NH3+]CCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)butylazanium bromide?
The InChIKey is GLKZRHMAHFRCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2.BrH/c11-8-2-1-3-9-4-6-10(7-5-9)12(13)14;/h4-7H,1-3,8,11H2;1H.
What are the key properties of 4-(4-nitrophenyl)butylazanium bromide?
4-(4-nitrophenyl)butylazanium bromide has a molecular weight of 275.15 g/mol, XLogP of -1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)butylazanium bromide is sourced from PubChem (CID 163585899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).