2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol

C11H13BrN2O3 — CID 171214764

IUPAC2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol
SMILESN[C@H](CC1CC1)c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H13BrN2O3/c12-7-4-8(9(13)3-6-1-2-6)11(15)10(5-7)14(16)17/h4-6,9,15H,1-3,13H2/t9-/m1/s1
InChIKeyWFFRATWWJRYUBN-SECBINFHSA-N
MW301.14 g/mol
LogP2.86
Rot. Bonds4

About 2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol

2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol (PubChem CID 171214764) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol
PubChem CID171214764
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol
SMILESN[C@H](CC1CC1)c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H13BrN2O3/c12-7-4-8(9(13)3-6-1-2-6)11(15)10(5-7)14(16)17/h4-6,9,15H,1-3,13H2/t9-/m1/s1
InChIKeyWFFRATWWJRYUBN-SECBINFHSA-N
XLogP2.86
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.86
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

4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol
CID 171214756
2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol
CID 171214789
2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol
CID 171234390
2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-fluorophenol
CID 131559036
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171234427
methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate
CID 171244531
4-bromo-2-(1-hydroxyethyl)-6-nitrophenol
CID 69261586
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride
CID 171271168
4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol
CID 171227667
2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol
CID 131268033
6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dibromo-4-nitrophenol
CID 66516242

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol?
The IUPAC name of 2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol (CID 171214764) is 2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol.
What is the SMILES notation for 2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol?
The canonical SMILES for 2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol is N[C@H](CC1CC1)c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol?
The InChIKey is WFFRATWWJRYUBN-SECBINFHSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c12-7-4-8(9(13)3-6-1-2-6)11(15)10(5-7)14(16)17/h4-6,9,15H,1-3,13H2/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol?
2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol has a molecular weight of 301.14 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol is sourced from PubChem (CID 171214764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).