1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide

C13H10BrNO3 — CID 14948830

IUPAC1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide
SMILESCc1cc(/C=[N+](\[O-])c2ccccc2)oc(=O)c1Br
InChIInChI=1S/C13H10BrNO3/c1-9-7-11(18-13(16)12(9)14)8-15(17)10-5-3-2-4-6-10/h2-8H,1H3/b15-8-
InChIKeyICRZFYHLIRMGQH-NVNXTCNLSA-N
MW308.13 g/mol
LogP2.97
Rot. Bonds2

About 1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide

1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide (PubChem CID 14948830) has the molecular formula C13H10BrNO3 and a molecular weight of 308.13 g/mol. Its IUPAC name is 1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide.

Molecular Properties

Compound Name1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide
PubChem CID14948830
Molecular FormulaC13H10BrNO3
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC Name1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide
SMILESCc1cc(/C=[N+](\[O-])c2ccccc2)oc(=O)c1Br
InChIInChI=1S/C13H10BrNO3/c1-9-7-11(18-13(16)12(9)14)8-15(17)10-5-3-2-4-6-10/h2-8H,1H3/b15-8-
InChIKeyICRZFYHLIRMGQH-NVNXTCNLSA-N
XLogP2.97
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-1-(3,4,5-trimethylphenyl)methanimine oxide
CID 88775473
3-[(Z)-2-phenylethenyl]isochromen-1-one
CID 10681992
1-phenyl-N-(3,4,5-trimethylphenyl)methanimine oxide
CID 88774509
5-bromo-4-methyl-6-phenylpyran-2-one
CID 121010886
1-bromo-2-methyl-4-nitronaphthalene
CID 121218286
N-phenyl-1-(2,4,6-trichlorophenyl)methanimine oxide
CID 88775663
1-[4-methyl-2-(trifluoromethyl)phenyl]-N-phenylmethanimine oxide
CID 88775154
1-(2,5-difluorophenyl)-N-phenylmethanimine oxide
CID 88774823
1-(4-carboxyphenyl)-N-phenylmethanimine oxide
CID 118506239
4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one
CID 59255535
1-(2-fluoro-4-nitrophenyl)-N-phenylmethanimine oxide
CID 88775036
1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide
CID 87568273

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide?
The IUPAC name of 1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide (CID 14948830) is 1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide.
What is the SMILES notation for 1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide?
The canonical SMILES for 1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide is Cc1cc(/C=[N+](\[O-])c2ccccc2)oc(=O)c1Br.
What is the InChIKey of 1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide?
The InChIKey is ICRZFYHLIRMGQH-NVNXTCNLSA-N. The full InChI is InChI=1S/C13H10BrNO3/c1-9-7-11(18-13(16)12(9)14)8-15(17)10-5-3-2-4-6-10/h2-8H,1H3/b15-8-.
What are the key properties of 1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide?
1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide has a molecular weight of 308.13 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methyl-6-oxopyran-2-yl)-N-phenylmethanimine oxide is sourced from PubChem (CID 14948830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).