1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide

C16H16N2O — CID 2276429

IUPAC1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide
SMILESC=CC[C@@H](c1ccncc1)/[N+]([O-])=C\c1ccccc1
InChIInChI=1S/C16H16N2O/c1-2-6-16(15-9-11-17-12-10-15)18(19)13-14-7-4-3-5-8-14/h2-5,7-13,16H,1,6H2/b18-13+/t16-/m0/s1
InChIKeyXDQDXFULKLDWPT-HZGBGQKMSA-N
MW252.32 g/mol
LogP3.33
Rot. Bonds5

About 1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide

1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide (PubChem CID 2276429) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide.

Molecular Properties

Compound Name1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide
PubChem CID2276429
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide
SMILESC=CC[C@@H](c1ccncc1)/[N+]([O-])=C\c1ccccc1
InChIInChI=1S/C16H16N2O/c1-2-6-16(15-9-11-17-12-10-15)18(19)13-14-7-4-3-5-8-14/h2-5,7-13,16H,1,6H2/b18-13+/t16-/m0/s1
InChIKeyXDQDXFULKLDWPT-HZGBGQKMSA-N
XLogP3.33
TPSA38.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

1-phenyl-N-(1-pyridin-4-ylbut-3-enyl)methanimine oxide
CID 5336966
1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide
CID 85304169
N-(2-methoxy-1-phenylethyl)-1-phenylmethanimine oxide
CID 14642518
1-phenyl-N-(1-phenyl-2-phenylselanylethyl)methanimine oxide
CID 139265449
1-phenyl-N-propan-2-ylmethanimine oxide
CID 10397124
1-phenyl-N-(1-phenylethyl)methanimine oxide
CID 23248118
4-[nitro(phenyl)methyl]pyridine
CID 20978505
1-phenyl-N-[(1S)-1-phenylethyl]methanimine oxide
CID 11042403
[(4S,5S)-5-phenylocta-1,7-dien-4-yl]benzene
CID 97429057
1-phenyl-N-(1-prop-2-enylcyclooctyl)methanimine oxide
CID 10934569
benzene;bis(4-ethenylpyridine)
CID 175139970
4-(1,2-diphenyl-2-pyridin-4-ylethyl)pyridine
CID 12691374

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide?
The IUPAC name of 1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide (CID 2276429) is 1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide.
What is the SMILES notation for 1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide?
The canonical SMILES for 1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide is C=CC[C@@H](c1ccncc1)/[N+]([O-])=C\c1ccccc1.
What is the InChIKey of 1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide?
The InChIKey is XDQDXFULKLDWPT-HZGBGQKMSA-N. The full InChI is InChI=1S/C16H16N2O/c1-2-6-16(15-9-11-17-12-10-15)18(19)13-14-7-4-3-5-8-14/h2-5,7-13,16H,1,6H2/b18-13+/t16-/m0/s1.
What are the key properties of 1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide?
1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide has a molecular weight of 252.32 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[(1S)-1-pyridin-4-ylbut-3-enyl]methanimine oxide is sourced from PubChem (CID 2276429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).