1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide

C17H19N3O5 — CID 94386546

IUPAC1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide
SMILESCC(C)c1ccc([C@@H](O)Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)cc1
InChIInChI=1S/C17H19N3O5/c1-10(2)11-3-5-12(6-4-11)15(21)9-19-8-13(20(24)25)7-14(16(18)22)17(19)23/h3-8,10,15,21H,9H2,1-2H3,(H2,18,22)/t15-/m0/s1
InChIKeyHLMBNCKNIXHGCW-HNNXBMFYSA-N
MW345.36 g/mol
LogP1.71
Rot. Bonds6

About 1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide

1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide (PubChem CID 94386546) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide
PubChem CID94386546
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide
SMILESCC(C)c1ccc([C@@H](O)Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)cc1
InChIInChI=1S/C17H19N3O5/c1-10(2)11-3-5-12(6-4-11)15(21)9-19-8-13(20(24)25)7-14(16(18)22)17(19)23/h3-8,10,15,21H,9H2,1-2H3,(H2,18,22)/t15-/m0/s1
InChIKeyHLMBNCKNIXHGCW-HNNXBMFYSA-N
XLogP1.71
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
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-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 32540858
5-nitro-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 36991794
1-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 42942061
1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 55546776
5-nitro-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 34349709
3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
CID 84570882
1-[3-(4-fluorophenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 39038188
1-[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 25379996
5-nitro-2-oxo-1-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]pyridine-3-carboxamide
CID 55531473
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 55546364
1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 39038454

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide (CID 94386546) is 1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide is CC(C)c1ccc([C@@H](O)Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)cc1.
What is the InChIKey of 1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide?
The InChIKey is HLMBNCKNIXHGCW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-10(2)11-3-5-12(6-4-11)15(21)9-19-8-13(20(24)25)7-14(16(18)22)17(19)23/h3-8,10,15,21H,9H2,1-2H3,(H2,18,22)/t15-/m0/s1.
What are the key properties of 1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide?
1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide has a molecular weight of 345.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 94386546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).