1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one

C16H19N3O4 — CID 96998510

IUPAC1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one
SMILESCN(Cc1ccccc1)C[C@@H](O)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C16H19N3O4/c1-17(9-13-5-3-2-4-6-13)11-15(20)12-18-10-14(19(22)23)7-8-16(18)21/h2-8,10,15,20H,9,11-12H2,1H3/t15-/m1/s1
InChIKeyQYUHXBARVAKERK-OAHLLOKOSA-N
MW317.34 g/mol
LogP1.25
Rot. Bonds7

About 1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one

1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one (PubChem CID 96998510) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one
PubChem CID96998510
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one
SMILESCN(Cc1ccccc1)C[C@@H](O)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C16H19N3O4/c1-17(9-13-5-3-2-4-6-13)11-15(20)12-18-10-14(19(22)23)7-8-16(18)21/h2-8,10,15,20H,9,11-12H2,1H3/t15-/m1/s1
InChIKeyQYUHXBARVAKERK-OAHLLOKOSA-N
XLogP1.25
TPSA88.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[benzyl(methyl)amino]-3-(2-iodo-5-nitrophenoxy)propan-2-ol
CID 154840817
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
(2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 94796302
2-(5-nitro-2-oxo-1-pyridinyl)-N-[(1R)-1-phenylethyl]acetamide
CID 7890378
1-[benzyl(methyl)amino]-3-(3,3-dimethylpyrrolidin-1-yl)propan-2-ol
CID 111489897
3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
CID 141224806
N-ethyl-2-(5-nitro-2-oxo-1-pyridinyl)-N-phenylacetamide
CID 9453926
1-[benzyl(methyl)amino]-3-[ethyl(methyl)amino]propan-2-ol
CID 110929931
1-[benzyl(methyl)amino]-3-[2,2-dimethylpropyl(methyl)amino]propan-2-ol
CID 110929932
1-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 97243275
1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol
CID 51132768
4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide
CID 86882570

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one (CID 96998510) is 1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one is CN(Cc1ccccc1)C[C@@H](O)Cn1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of 1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one?
The InChIKey is QYUHXBARVAKERK-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-17(9-13-5-3-2-4-6-13)11-15(20)12-18-10-14(19(22)23)7-8-16(18)21/h2-8,10,15,20H,9,11-12H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one?
1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one has a molecular weight of 317.34 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one is sourced from PubChem (CID 96998510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).