1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one

C15H16N2O5 — CID 38896173

IUPAC1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one
SMILESCOc1ccc(OCCCn2cc([N+](=O)[O-])ccc2=O)cc1
InChIInChI=1S/C15H16N2O5/c1-21-13-4-6-14(7-5-13)22-10-2-9-16-11-12(17(19)20)3-8-15(16)18/h3-8,11H,2,9-10H2,1H3
InChIKeyXJMDVOPIHSGMLC-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.23
Rot. Bonds7

About 1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one

1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one (PubChem CID 38896173) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one
PubChem CID38896173
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one
SMILESCOc1ccc(OCCCn2cc([N+](=O)[O-])ccc2=O)cc1
InChIInChI=1S/C15H16N2O5/c1-21-13-4-6-14(7-5-13)22-10-2-9-16-11-12(17(19)20)3-8-15(16)18/h3-8,11H,2,9-10H2,1H3
InChIKeyXJMDVOPIHSGMLC-UHFFFAOYSA-N
XLogP2.23
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-one
CID 38895977
methyl 4-(5-nitro-2-oxo-1-pyridinyl)butanoate
CID 43378346
5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one
CID 61387559
2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 69091522
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
1-[3-(4-nitrophenoxy)propyl]piperidin-4-one
CID 46203824
3-(5-nitro-2-oxo-1-pyridinyl)propanal
CID 63040006
trimethoxy-[3-(4-nitrophenoxy)propyl]silane
CID 70700788
1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one
CID 38896129
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313
1-nitro-4-octadecoxybenzene
CID 4258205

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one (CID 38896173) is 1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one is COc1ccc(OCCCn2cc([N+](=O)[O-])ccc2=O)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one?
The InChIKey is XJMDVOPIHSGMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-21-13-4-6-14(7-5-13)22-10-2-9-16-11-12(17(19)20)3-8-15(16)18/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one?
1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one has a molecular weight of 304.30 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one is sourced from PubChem (CID 38896173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).