2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride

C12H16BrClN2O3 — CID 171232917

IUPAC2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride
SMILESCl.N[C@H](c1cc([N+](=O)[O-])cc(Br)c1O)C1CCCC1
InChIInChI=1S/C12H15BrN2O3.ClH/c13-10-6-8(15(17)18)5-9(12(10)16)11(14)7-3-1-2-4-7;/h5-7,11,16H,1-4,14H2;1H/t11-;/m0./s1
InChIKeyGPRLJPQTAVPZTF-MERQFXBCSA-N
MW351.63 g/mol
LogP3.67
Rot. Bonds3

About 2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride

2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride (PubChem CID 171232917) has the molecular formula C12H16BrClN2O3 and a molecular weight of 351.63 g/mol. Its IUPAC name is 2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride
PubChem CID171232917
Molecular FormulaC12H16BrClN2O3
Molecular Weight351.63 g/mol
Exact Mass350.00
IUPAC Name2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride
SMILESCl.N[C@H](c1cc([N+](=O)[O-])cc(Br)c1O)C1CCCC1
InChIInChI=1S/C12H15BrN2O3.ClH/c13-10-6-8(15(17)18)5-9(12(10)16)11(14)7-3-1-2-4-7;/h5-7,11,16H,1-4,14H2;1H/t11-;/m0./s1
InChIKeyGPRLJPQTAVPZTF-MERQFXBCSA-N
XLogP3.67
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol
CID 171270646
2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride
CID 171253713
2-[(1R)-1-amino-2-fluoroethyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232884
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171294946
2-[(R)-amino(cyclobutyl)methyl]-4,6-dibromophenol
CID 131534565
2-[(1S)-1-amino-2,2-dimethylpropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171244074
2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol
CID 171257056
(S)-cyclopentyl-(2-fluoro-5-nitrophenyl)methanamine;hydrochloride
CID 171225548
2-[(R)-amino(cyclobutyl)methyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171257666
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromophenol;hydrochloride
CID 171217183
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171312642
3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171257806

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride (CID 171232917) is 2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride is Cl.N[C@H](c1cc([N+](=O)[O-])cc(Br)c1O)C1CCCC1.
What is the InChIKey of 2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride?
The InChIKey is GPRLJPQTAVPZTF-MERQFXBCSA-N. The full InChI is InChI=1S/C12H15BrN2O3.ClH/c13-10-6-8(15(17)18)5-9(12(10)16)11(14)7-3-1-2-4-7;/h5-7,11,16H,1-4,14H2;1H/t11-;/m0./s1.
What are the key properties of 2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride?
2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride has a molecular weight of 351.63 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171232917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).