2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol

C9H12N2O4 — CID 131546874

IUPAC2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol
SMILESC[C@H](O)[C@H](N)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H12N2O4/c1-5(12)9(10)7-4-6(11(14)15)2-3-8(7)13/h2-5,9,12-13H,10H2,1H3/t5-,9-/m0/s1
InChIKeyFTPOKMSREJVRCX-CDUCUWFYSA-N
MW212.21 g/mol
LogP0.68
Rot. Bonds3

About 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol

2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol (PubChem CID 131546874) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol
PubChem CID131546874
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol
SMILESC[C@H](O)[C@H](N)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H12N2O4/c1-5(12)9(10)7-4-6(11(14)15)2-3-8(7)13/h2-5,9,12-13H,10H2,1H3/t5-,9-/m0/s1
InChIKeyFTPOKMSREJVRCX-CDUCUWFYSA-N
XLogP0.68
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.68
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-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
CID 171217252
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride
CID 171260784
2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride
CID 171260782
2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol
CID 171312782
2-[(1S)-1-aminoprop-2-enyl]-4-nitrophenol
CID 130614433
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
2-[(1S)-1-aminobutyl]-4-nitrophenol;hydrochloride
CID 171217256
2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol
CID 130731355
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride
CID 171245431
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-methylphenol
CID 55293346
2-[(1R)-1-amino-4-hydroxybutyl]-4-nitrophenol
CID 165349921

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol (CID 131546874) is 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol is C[C@H](O)[C@H](N)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol?
The InChIKey is FTPOKMSREJVRCX-CDUCUWFYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5(12)9(10)7-4-6(11(14)15)2-3-8(7)13/h2-5,9,12-13H,10H2,1H3/t5-,9-/m0/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol?
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol has a molecular weight of 212.21 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol is sourced from PubChem (CID 131546874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).