3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine

C17H23N3O6 — CID 159312264

IUPAC3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine
SMILESCOc1cc([N+](=O)[O-])cnc1OCCCC(C)C.O=c1[nH]cccc1O
InChIInChI=1S/C12H18N2O4.C5H5NO2/c1-9(2)5-4-6-18-12-11(17-3)7-10(8-13-12)14(15)16;7-4-2-1-3-6-5(4)8/h7-9H,4-6H2,1-3H3;1-3,7H,(H,6,8)
InChIKeyLCRSZKMFKQDUOJ-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.89
Rot. Bonds7

About 3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine

3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine (PubChem CID 159312264) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine.

Molecular Properties

Compound Name3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine
PubChem CID159312264
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine
SMILESCOc1cc([N+](=O)[O-])cnc1OCCCC(C)C.O=c1[nH]cccc1O
InChIInChI=1S/C12H18N2O4.C5H5NO2/c1-9(2)5-4-6-18-12-11(17-3)7-10(8-13-12)14(15)16;7-4-2-1-3-6-5(4)8/h7-9H,4-6H2,1-3H3;1-3,7H,(H,6,8)
InChIKeyLCRSZKMFKQDUOJ-UHFFFAOYSA-N
XLogP2.89
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-methoxy-2-(4-methylpentoxy)-5-nitropyridine
CID 58153349
1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158
3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine
CID 58153392
5-chloro-2-methoxy-6-(4-methylpentoxy)-3-nitropyridine
CID 58153480
1-(4-methylpentoxy)isoquinoline-4-carboxylic acid
CID 106765776
2-methoxy-5-nitro-3-propan-2-ylpyridine
CID 175836556
3-methoxy-N-methyl-5-nitropyridin-2-amine
CID 90022055
2-(2-methoxy-5-nitrophenoxy)-N-[(2S)-6-methylheptan-2-yl]acetamide
CID 8566643
2-methoxy-N-(3-methylbutyl)-4-nitroaniline
CID 43720047
1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene
CID 156841575
2-(4-methylpentoxy)-5-nitrobenzenesulfonamide
CID 83157782
3-(2,5-dichlorophenyl)-2-methoxy-5-nitropyridine
CID 133087531

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine?
The IUPAC name of 3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine (CID 159312264) is 3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine.
What is the SMILES notation for 3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine?
The canonical SMILES for 3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine is COc1cc([N+](=O)[O-])cnc1OCCCC(C)C.O=c1[nH]cccc1O.
What is the InChIKey of 3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine?
The InChIKey is LCRSZKMFKQDUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4.C5H5NO2/c1-9(2)5-4-6-18-12-11(17-3)7-10(8-13-12)14(15)16;7-4-2-1-3-6-5(4)8/h7-9H,4-6H2,1-3H3;1-3,7H,(H,6,8).
What are the key properties of 3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine?
3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine has a molecular weight of 365.39 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine is sourced from PubChem (CID 159312264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).