2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride

C11H14BrClN2O3 — CID 171232927

IUPAC2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride
SMILESC=C(C)C[C@H](N)c1cc([N+](=O)[O-])cc(Br)c1O.Cl
InChIInChI=1S/C11H13BrN2O3.ClH/c1-6(2)3-10(13)8-4-7(14(16)17)5-9(12)11(8)15;/h4-5,10,15H,1,3,13H2,2H3;1H/t10-;/m0./s1
InChIKeyQCYPZHALXNGALG-PPHPATTJSA-N
MW337.60 g/mol
LogP3.45
Rot. Bonds4

About 2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride

2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride (PubChem CID 171232927) has the molecular formula C11H14BrClN2O3 and a molecular weight of 337.60 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride
PubChem CID171232927
Molecular FormulaC11H14BrClN2O3
Molecular Weight337.60 g/mol
Exact Mass335.99
IUPAC Name2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride
SMILESC=C(C)C[C@H](N)c1cc([N+](=O)[O-])cc(Br)c1O.Cl
InChIInChI=1S/C11H13BrN2O3.ClH/c1-6(2)3-10(13)8-4-7(14(16)17)5-9(12)11(8)15;/h4-5,10,15H,1,3,13H2,2H3;1H/t10-;/m0./s1
InChIKeyQCYPZHALXNGALG-PPHPATTJSA-N
XLogP3.45
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride 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-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol
CID 171232890
2-[(1S)-1-amino-2,2-dimethylpropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171244074
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride
CID 171258847
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
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259188
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171312642
2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232917
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol
CID 171270660

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride (CID 171232927) is 2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride is C=C(C)C[C@H](N)c1cc([N+](=O)[O-])cc(Br)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride?
The InChIKey is QCYPZHALXNGALG-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13BrN2O3.ClH/c1-6(2)3-10(13)8-4-7(14(16)17)5-9(12)11(8)15;/h4-5,10,15H,1,3,13H2,2H3;1H/t10-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride?
2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride has a molecular weight of 337.60 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171232927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).