2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol

C10H11BrN2O3 — CID 171214756

IUPAC2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol
SMILESC=CC[C@@H](N)c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H11BrN2O3/c1-2-3-8(12)7-4-6(11)5-9(10(7)14)13(15)16/h2,4-5,8,14H,1,3,12H2/t8-/m1/s1
InChIKeyXZEJIDFSSYLHCA-MRVPVSSYSA-N
MW287.11 g/mol
LogP2.64
Rot. Bonds4

About 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol

2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol (PubChem CID 171214756) has the molecular formula C10H11BrN2O3 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol.

Molecular Properties

Compound Name2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol
PubChem CID171214756
Molecular FormulaC10H11BrN2O3
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Name2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol
SMILESC=CC[C@@H](N)c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H11BrN2O3/c1-2-3-8(12)7-4-6(11)5-9(10(7)14)13(15)16/h2,4-5,8,14H,1,3,12H2/t8-/m1/s1
InChIKeyXZEJIDFSSYLHCA-MRVPVSSYSA-N
XLogP2.64
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.64
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'}

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Related Compounds

4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol
CID 171214764
2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol
CID 171214789
2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol
CID 171234390
methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate
CID 171244531
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171234427
3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171226015
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol
CID 171212873
4-bromo-2-(1-hydroxyethyl)-6-nitrophenol
CID 69261586
2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171254684
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258
3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile
CID 171255839

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol?
The IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol (CID 171214756) is 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol.
What is the SMILES notation for 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol?
The canonical SMILES for 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol is C=CC[C@@H](N)c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol?
The InChIKey is XZEJIDFSSYLHCA-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H11BrN2O3/c1-2-3-8(12)7-4-6(11)5-9(10(7)14)13(15)16/h2,4-5,8,14H,1,3,12H2/t8-/m1/s1.
What are the key properties of 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol?
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol has a molecular weight of 287.11 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol is sourced from PubChem (CID 171214756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).