1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one

C16H16N2O5 — CID 90027043

IUPAC1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one
SMILESCn1cc(-c2cc([N+](=O)[O-])ccc2OC2CCOC2)ccc1=O
InChIInChI=1S/C16H16N2O5/c1-17-9-11(2-5-16(17)19)14-8-12(18(20)21)3-4-15(14)23-13-6-7-22-10-13/h2-5,8-9,13H,6-7,10H2,1H3
InChIKeyKEOFEZLQKCWORP-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.13
Rot. Bonds4

About 1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one

1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one (PubChem CID 90027043) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one
PubChem CID90027043
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one
SMILESCn1cc(-c2cc([N+](=O)[O-])ccc2OC2CCOC2)ccc1=O
InChIInChI=1S/C16H16N2O5/c1-17-9-11(2-5-16(17)19)14-8-12(18(20)21)3-4-15(14)23-13-6-7-22-10-13/h2-5,8-9,13H,6-7,10H2,1H3
InChIKeyKEOFEZLQKCWORP-UHFFFAOYSA-N
XLogP2.13
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one?
The IUPAC name of 1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one (CID 90027043) is 1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one.
What is the SMILES notation for 1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one?
The canonical SMILES for 1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one is Cn1cc(-c2cc([N+](=O)[O-])ccc2OC2CCOC2)ccc1=O.
What is the InChIKey of 1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one?
The InChIKey is KEOFEZLQKCWORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-17-9-11(2-5-16(17)19)14-8-12(18(20)21)3-4-15(14)23-13-6-7-22-10-13/h2-5,8-9,13H,6-7,10H2,1H3.
What are the key properties of 1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one?
1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one has a molecular weight of 316.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one is sourced from PubChem (CID 90027043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).