3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one

C11H13N3O4 — CID 66709669

IUPAC3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one
SMILESCN1COCN(Cc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C11H13N3O4/c1-12-7-18-8-13(11(12)15)6-9-4-2-3-5-10(9)14(16)17/h2-5H,6-8H2,1H3
InChIKeyYLLFCZQWMCMPFN-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.39
Rot. Bonds3

About 3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one

3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one (PubChem CID 66709669) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one.

Molecular Properties

Compound Name3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one
PubChem CID66709669
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one
SMILESCN1COCN(Cc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C11H13N3O4/c1-12-7-18-8-13(11(12)15)6-9-4-2-3-5-10(9)14(16)17/h2-5H,6-8H2,1H3
InChIKeyYLLFCZQWMCMPFN-UHFFFAOYSA-N
XLogP1.39
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2-nitrophenyl)methyl]imidazolidin-2-one
CID 71758327
3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one
CID 166514311
5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-oxazolidine
CID 151165345
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 107348517
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935
5-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-one
CID 70330688
3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one
CID 114500416
4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501
methanol;(2-nitrophenyl)methanol
CID 70046885
1-methyl-3-[2-(2-nitrophenyl)ethylamino]pyrrolidin-2-one
CID 103711175
methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate
CID 19388496

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one?
The IUPAC name of 3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one (CID 66709669) is 3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one.
What is the SMILES notation for 3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one?
The canonical SMILES for 3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one is CN1COCN(Cc2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of 3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one?
The InChIKey is YLLFCZQWMCMPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-12-7-18-8-13(11(12)15)6-9-4-2-3-5-10(9)14(16)17/h2-5H,6-8H2,1H3.
What are the key properties of 3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one?
3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one has a molecular weight of 251.24 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one is sourced from PubChem (CID 66709669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).