4-[(2S)-2-aminopropyl]-2-nitrophenol

C9H12N2O3 — CID 131031140

IUPAC4-[(2S)-2-aminopropyl]-2-nitrophenol
SMILESC[C@H](N)Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H12N2O3/c1-6(10)4-7-2-3-9(12)8(5-7)11(13)14/h2-3,5-6,12H,4,10H2,1H3/t6-/m0/s1
InChIKeyMADLDIYNPCQAOJ-LURJTMIESA-N
MW196.21 g/mol
LogP1.19
Rot. Bonds3

About 4-[(2S)-2-aminopropyl]-2-nitrophenol

4-[(2S)-2-aminopropyl]-2-nitrophenol (PubChem CID 131031140) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 4-[(2S)-2-aminopropyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(2S)-2-aminopropyl]-2-nitrophenol
PubChem CID131031140
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name4-[(2S)-2-aminopropyl]-2-nitrophenol
SMILESC[C@H](N)Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H12N2O3/c1-6(10)4-7-2-3-9(12)8(5-7)11(13)14/h2-3,5-6,12H,4,10H2,1H3/t6-/m0/s1
InChIKeyMADLDIYNPCQAOJ-LURJTMIESA-N
XLogP1.19
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate
CID 130374455
2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
CID 175513731
2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol
CID 142924077
4-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
4-(2-aminopropyl)-5-nitrobenzene-1,2-diol
CID 131374132
4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol
CID 115656426
2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 19706524
2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 174898119
(4-hydroxy-3-nitrophenyl)methanesulfinate
CID 54515347
4-(2-methyliminoethyl)-2-nitrophenol
CID 142095401
4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol
CID 97159922
4-(2-aminopropyl)-2-ethoxy-6-nitrophenol
CID 170864581

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-aminopropyl]-2-nitrophenol?
The IUPAC name of 4-[(2S)-2-aminopropyl]-2-nitrophenol (CID 131031140) is 4-[(2S)-2-aminopropyl]-2-nitrophenol.
What is the SMILES notation for 4-[(2S)-2-aminopropyl]-2-nitrophenol?
The canonical SMILES for 4-[(2S)-2-aminopropyl]-2-nitrophenol is C[C@H](N)Cc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2S)-2-aminopropyl]-2-nitrophenol?
The InChIKey is MADLDIYNPCQAOJ-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(10)4-7-2-3-9(12)8(5-7)11(13)14/h2-3,5-6,12H,4,10H2,1H3/t6-/m0/s1.
What are the key properties of 4-[(2S)-2-aminopropyl]-2-nitrophenol?
4-[(2S)-2-aminopropyl]-2-nitrophenol has a molecular weight of 196.21 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-aminopropyl]-2-nitrophenol is sourced from PubChem (CID 131031140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).