2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol

C13H17BrN2O4 — CID 171270646

IUPAC2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol
SMILESN[C@@H](c1cc([N+](=O)[O-])cc(Br)c1O)[C@H](O)C1CCCC1
InChIInChI=1S/C13H17BrN2O4/c14-10-6-8(16(19)20)5-9(13(10)18)11(15)12(17)7-3-1-2-4-7/h5-7,11-12,17-18H,1-4,15H2/t11-,12+/m0/s1
InChIKeyMEOTZHUOZLSYCJ-NWDGAFQWSA-N
MW345.19 g/mol
LogP2.61
Rot. Bonds4

About 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol

2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol (PubChem CID 171270646) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol
PubChem CID171270646
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol
SMILESN[C@@H](c1cc([N+](=O)[O-])cc(Br)c1O)[C@H](O)C1CCCC1
InChIInChI=1S/C13H17BrN2O4/c14-10-6-8(16(19)20)5-9(13(10)18)11(15)12(17)7-3-1-2-4-7/h5-7,11-12,17-18H,1-4,15H2/t11-,12+/m0/s1
InChIKeyMEOTZHUOZLSYCJ-NWDGAFQWSA-N
XLogP2.61
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232917
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride
CID 171266422
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171264978
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171294946
2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171264984
2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-dibromophenol
CID 171266417
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol
CID 171270660
2-[(1R)-1-amino-2-fluoroethyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232884
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride
CID 171267568
2-[(1S)-1-amino-2,2-dimethylpropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171244074
2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213288
2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride
CID 171294941

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol (CID 171270646) is 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol is N[C@@H](c1cc([N+](=O)[O-])cc(Br)c1O)[C@H](O)C1CCCC1.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol?
The InChIKey is MEOTZHUOZLSYCJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c14-10-6-8(16(19)20)5-9(13(10)18)11(15)12(17)7-3-1-2-4-7/h5-7,11-12,17-18H,1-4,15H2/t11-,12+/m0/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol?
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol has a molecular weight of 345.19 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol is sourced from PubChem (CID 171270646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).