2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid

C9H9BrN2O5 — CID 174898119

IUPAC2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)c([N+](=O)[O-])c1)NBr
InChIInChI=1S/C9H9BrN2O5/c10-11-6(9(14)15)3-5-1-2-8(13)7(4-5)12(16)17/h1-2,4,6,11,13H,3H2,(H,14,15)
InChIKeyUEWYOEUTTGULME-UHFFFAOYSA-N
MW305.08 g/mol
LogP1.20
Rot. Bonds5

About 2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid

2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid (PubChem CID 174898119) has the molecular formula C9H9BrN2O5 and a molecular weight of 305.08 g/mol. Its IUPAC name is 2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
PubChem CID174898119
Molecular FormulaC9H9BrN2O5
Molecular Weight305.08 g/mol
Exact Mass303.97
IUPAC Name2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)c([N+](=O)[O-])c1)NBr
InChIInChI=1S/C9H9BrN2O5/c10-11-6(9(14)15)3-5-1-2-8(13)7(4-5)12(16)17/h1-2,4,6,11,13H,3H2,(H,14,15)
InChIKeyUEWYOEUTTGULME-UHFFFAOYSA-N
XLogP1.20
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 19706524
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 69143732
2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
CID 175513731
(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide
CID 176780162
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
(2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 101270284
2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 112720724
2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol
CID 142924077
ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20583072
ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate
CID 130374455
(2S)-2-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 164680591

Frequently Asked Questions

What is the IUPAC name of 2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The IUPAC name of 2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid (CID 174898119) is 2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid is O=C(O)C(Cc1ccc(O)c([N+](=O)[O-])c1)NBr.
What is the InChIKey of 2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The InChIKey is UEWYOEUTTGULME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O5/c10-11-6(9(14)15)3-5-1-2-8(13)7(4-5)12(16)17/h1-2,4,6,11,13H,3H2,(H,14,15).
What are the key properties of 2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid has a molecular weight of 305.08 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid is sourced from PubChem (CID 174898119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).