(2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride

C9H11ClN2O4 — CID 141020867

IUPAC(2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride
SMILESCl.N[C@H](CO)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O4.ClH/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15;/h1-4,8,12H,5,10H2;1H/t8-;/m1./s1
InChIKeyDOJXLFVVEIEJSX-DDWIOCJRSA-N
MW246.65 g/mol
LogP0.52
Rot. Bonds4

About (2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride

(2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride (PubChem CID 141020867) has the molecular formula C9H11ClN2O4 and a molecular weight of 246.65 g/mol. Its IUPAC name is (2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride
PubChem CID141020867
Molecular FormulaC9H11ClN2O4
Molecular Weight246.65 g/mol
Exact Mass246.04
IUPAC Name(2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride
SMILESCl.N[C@H](CO)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O4.ClH/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15;/h1-4,8,12H,5,10H2;1H/t8-;/m1./s1
InChIKeyDOJXLFVVEIEJSX-DDWIOCJRSA-N
XLogP0.52
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 50.52
H-Bond Donors ≤ 52
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

(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one
CID 102549945
2,2-dichloro-1-(4-nitrophenyl)ethanone
CID 11148999
4-nitrobenzohydrazide;hydrochloride
CID 172718286
[2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate
CID 20533920
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
2-bromo-1-(4-nitrophenyl)pentan-1-one
CID 11666378
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 2828076
[2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate
CID 118967919
(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one
CID 130354988
(3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 775030

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride?
The IUPAC name of (2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride (CID 141020867) is (2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride.
What is the SMILES notation for (2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride?
The canonical SMILES for (2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride is Cl.N[C@H](CO)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride?
The InChIKey is DOJXLFVVEIEJSX-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H10N2O4.ClH/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15;/h1-4,8,12H,5,10H2;1H/t8-;/m1./s1.
What are the key properties of (2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride?
(2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride has a molecular weight of 246.65 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 141020867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).