2-(3-aminopropyl)-6-bromo-4-nitrophenol

C9H11BrN2O3 — CID 170867456

IUPAC2-(3-aminopropyl)-6-bromo-4-nitrophenol
SMILESNCCCc1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C9H11BrN2O3/c10-8-5-7(12(14)15)4-6(9(8)13)2-1-3-11/h4-5,13H,1-3,11H2
InChIKeyKKJJZTYDSTTZRA-UHFFFAOYSA-N
MW275.10 g/mol
LogP1.95
Rot. Bonds4

About 2-(3-aminopropyl)-6-bromo-4-nitrophenol

2-(3-aminopropyl)-6-bromo-4-nitrophenol (PubChem CID 170867456) has the molecular formula C9H11BrN2O3 and a molecular weight of 275.10 g/mol. Its IUPAC name is 2-(3-aminopropyl)-6-bromo-4-nitrophenol.

Molecular Properties

Compound Name2-(3-aminopropyl)-6-bromo-4-nitrophenol
PubChem CID170867456
Molecular FormulaC9H11BrN2O3
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Name2-(3-aminopropyl)-6-bromo-4-nitrophenol
SMILESNCCCc1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C9H11BrN2O3/c10-8-5-7(12(14)15)4-6(9(8)13)2-1-3-11/h4-5,13H,1-3,11H2
InChIKeyKKJJZTYDSTTZRA-UHFFFAOYSA-N
XLogP1.95
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3-aminopropyl)-6-bromo-4-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol
CID 170862554
2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol
CID 171232890
2,6-dibutyl-4-nitrophenol
CID 54366619
2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol
CID 13064203
3-(5-nitro-2-phenoxyphenyl)propan-1-amine
CID 170867550
3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine
CID 81187803
2-[(1R)-1-amino-2-fluoroethyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232884
(2-bromo-3-chloro-5-nitrophenyl)methanamine
CID 171013968
2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol
CID 91679021
2-bromo-4-nitro-6-(trifluoromethoxy)phenol
CID 99770302
5-nitrobenzene-1,2,3-triol
CID 19910425
(2-bromo-5-nitrophenyl)methanamine
CID 59511923

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-6-bromo-4-nitrophenol?
The IUPAC name of 2-(3-aminopropyl)-6-bromo-4-nitrophenol (CID 170867456) is 2-(3-aminopropyl)-6-bromo-4-nitrophenol.
What is the SMILES notation for 2-(3-aminopropyl)-6-bromo-4-nitrophenol?
The canonical SMILES for 2-(3-aminopropyl)-6-bromo-4-nitrophenol is NCCCc1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of 2-(3-aminopropyl)-6-bromo-4-nitrophenol?
The InChIKey is KKJJZTYDSTTZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3/c10-8-5-7(12(14)15)4-6(9(8)13)2-1-3-11/h4-5,13H,1-3,11H2.
What are the key properties of 2-(3-aminopropyl)-6-bromo-4-nitrophenol?
2-(3-aminopropyl)-6-bromo-4-nitrophenol has a molecular weight of 275.10 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-6-bromo-4-nitrophenol is sourced from PubChem (CID 170867456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).