1-[4-[(3-oxo-1,2-benzoselenazol-2-yl)methyl]phenyl]-N-propan-2-ylmethanimine oxide

C18H18N2O2Se — CID 59116839

IUPAC1-[4-[(3-oxo-1,2-benzoselenazol-2-yl)methyl]phenyl]-N-propan-2-ylmethanimine oxide
SMILESCC(C)/[N+]([O-])=C\c1ccc(Cn2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C18H18N2O2Se/c1-13(2)19(22)11-14-7-9-15(10-8-14)12-20-18(21)16-5-3-4-6-17(16)23-20/h3-11,13H,12H2,1-2H3/b19-11+
InChIKeyJNSUCKXMTDPBTJ-YBFXNURJSA-N
MW373.31 g/mol
LogP2.44
Rot. Bonds4

About 1-[4-[(3-oxo-1,2-benzoselenazol-2-yl)methyl]phenyl]-N-propan-2-ylmethanimine oxide

1-[4-[(3-oxo-1,2-benzoselenazol-2-yl)methyl]phenyl]-N-propan-2-ylmethanimine oxide (PubChem CID 59116839) has the molecular formula C18H18N2O2Se and a molecular weight of 373.31 g/mol. Its IUPAC name is 1-[4-[(3-oxo-1,2-benzoselenazol-2-yl)methyl]phenyl]-N-propan-2-ylmethanimine oxide.

Molecular Properties

Compound Name1-[4-[(3-oxo-1,2-benzoselenazol-2-yl)methyl]phenyl]-N-propan-2-ylmethanimine oxide
PubChem CID59116839
Molecular FormulaC18H18N2O2Se
Molecular Weight373.31 g/mol
Exact Mass374.05
IUPAC Name1-[4-[(3-oxo-1,2-benzoselenazol-2-yl)methyl]phenyl]-N-propan-2-ylmethanimine oxide
SMILESCC(C)/[N+]([O-])=C\c1ccc(Cn2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C18H18N2O2Se/c1-13(2)19(22)11-14-7-9-15(10-8-14)12-20-18(21)16-5-3-4-6-17(16)23-20/h3-11,13H,12H2,1-2H3/b19-11+
InChIKeyJNSUCKXMTDPBTJ-YBFXNURJSA-N
XLogP2.44
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-oxo-1,2-benzoselenazol-2-yl)methyl]phenyl]-N-propan-2-ylmethanimine oxide?
The IUPAC name of 1-[4-[(3-oxo-1,2-benzoselenazol-2-yl)methyl]phenyl]-N-propan-2-ylmethanimine oxide (CID 59116839) is 1-[4-[(3-oxo-1,2-benzoselenazol-2-yl)methyl]phenyl]-N-propan-2-ylmethanimine oxide.
What is the SMILES notation for 1-[4-[(3-oxo-1,2-benzoselenazol-2-yl)methyl]phenyl]-N-propan-2-ylmethanimine oxide?
The canonical SMILES for 1-[4-[(3-oxo-1,2-benzoselenazol-2-yl)methyl]phenyl]-N-propan-2-ylmethanimine oxide is CC(C)/[N+]([O-])=C\c1ccc(Cn2[se]c3ccccc3c2=O)cc1.
What is the InChIKey of 1-[4-[(3-oxo-1,2-benzoselenazol-2-yl)methyl]phenyl]-N-propan-2-ylmethanimine oxide?
The InChIKey is JNSUCKXMTDPBTJ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H18N2O2Se/c1-13(2)19(22)11-14-7-9-15(10-8-14)12-20-18(21)16-5-3-4-6-17(16)23-20/h3-11,13H,12H2,1-2H3/b19-11+.
What are the key properties of 1-[4-[(3-oxo-1,2-benzoselenazol-2-yl)methyl]phenyl]-N-propan-2-ylmethanimine oxide?
1-[4-[(3-oxo-1,2-benzoselenazol-2-yl)methyl]phenyl]-N-propan-2-ylmethanimine oxide has a molecular weight of 373.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-oxo-1,2-benzoselenazol-2-yl)methyl]phenyl]-N-propan-2-ylmethanimine oxide is sourced from PubChem (CID 59116839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).