2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid

C9H10N2O5 — CID 87126063

IUPAC2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc([N+](=O)[O-])cc1)NO
InChIInChI=1S/C9H10N2O5/c12-9(13)8(10-14)5-6-1-3-7(4-2-6)11(15)16/h1-4,8,10,14H,5H2,(H,12,13)
InChIKeyFFKRSVOFMZVHQH-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.57
Rot. Bonds5

About 2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid

2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid (PubChem CID 87126063) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
PubChem CID87126063
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc([N+](=O)[O-])cc1)NO
InChIInChI=1S/C9H10N2O5/c12-9(13)8(10-14)5-6-1-3-7(4-2-6)11(15)16/h1-4,8,10,14H,5H2,(H,12,13)
InChIKeyFFKRSVOFMZVHQH-UHFFFAOYSA-N
XLogP0.57
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 54228721
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 163717216
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
(2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid
CID 54355080
2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid
CID 18452872
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 139981275
N-hydroxy-3-(4-nitrophenyl)-2-(propan-2-ylamino)propanamide
CID 23148382
[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 130300502

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid (CID 87126063) is 2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid is O=C(O)C(Cc1ccc([N+](=O)[O-])cc1)NO.
What is the InChIKey of 2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid?
The InChIKey is FFKRSVOFMZVHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c12-9(13)8(10-14)5-6-1-3-7(4-2-6)11(15)16/h1-4,8,10,14H,5H2,(H,12,13).
What are the key properties of 2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid?
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid has a molecular weight of 226.19 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 87126063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).