2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol

C11H16BrN3O3 — CID 171232890

IUPAC2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol
SMILESNCCCC[C@H](N)c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C11H16BrN3O3/c12-9-6-7(15(17)18)5-8(11(9)16)10(14)3-1-2-4-13/h5-6,10,16H,1-4,13-14H2/t10-/m0/s1
InChIKeyWGYCFVYMAVVBRP-JTQLQIEISA-N
MW318.17 g/mol
LogP2.19
Rot. Bonds6

About 2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol

2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol (PubChem CID 171232890) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol
PubChem CID171232890
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Name2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol
SMILESNCCCC[C@H](N)c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C11H16BrN3O3/c12-9-6-7(15(17)18)5-8(11(9)16)10(14)3-1-2-4-13/h5-6,10,16H,1-4,13-14H2/t10-/m0/s1
InChIKeyWGYCFVYMAVVBRP-JTQLQIEISA-N
XLogP2.19
TPSA115.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-6-[(1S)-1,5-diaminopentyl]-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-[(1R)-1-amino-2-fluoroethyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232884
2-[(1R)-1-amino-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213284
2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213288
2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride
CID 171217251
2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232927
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol
CID 171270660
2-(3-aminopropyl)-6-bromo-4-nitrophenol
CID 170867456
2-[(1R)-1,2-diaminoethyl]-6-fluoro-4-nitrophenol
CID 66517594
2-[(1S)-1-amino-2,2-dimethylpropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171244074
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171312642
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171264978
2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171264984

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol?
The IUPAC name of 2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol (CID 171232890) is 2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol?
The canonical SMILES for 2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol is NCCCC[C@H](N)c1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of 2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol?
The InChIKey is WGYCFVYMAVVBRP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16BrN3O3/c12-9-6-7(15(17)18)5-8(11(9)16)10(14)3-1-2-4-13/h5-6,10,16H,1-4,13-14H2/t10-/m0/s1.
What are the key properties of 2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol?
2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol has a molecular weight of 318.17 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol is sourced from PubChem (CID 171232890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).