N-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide

C12H15NO3 — CID 177475971

IUPACN-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide
SMILESC=C[C@H](O)[C@H](O)C/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C12H15NO3/c1-2-11(14)12(15)9-13(16)8-10-6-4-3-5-7-10/h2-8,11-12,14-15H,1,9H2/b13-8-/t11-,12+/m0/s1
InChIKeyLVDLVLVHXLUYGG-WJOSTPCTSA-N
MW221.26 g/mol
LogP0.52
Rot. Bonds5

About N-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide

N-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide (PubChem CID 177475971) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is N-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide
PubChem CID177475971
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC NameN-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide
SMILESC=C[C@H](O)[C@H](O)C/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C12H15NO3/c1-2-11(14)12(15)9-13(16)8-10-6-4-3-5-7-10/h2-8,11-12,14-15H,1,9H2/b13-8-/t11-,12+/m0/s1
InChIKeyLVDLVLVHXLUYGG-WJOSTPCTSA-N
XLogP0.52
TPSA66.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2R,3S)-1-anilinopent-4-ene-2,3-diol
CID 14282993
1-phenyl-N-(2-phenylethyl)methanimine oxide
CID 86223025
ethenol;styrene
CID 66670047
1-phenyl-N-(1-phenylbut-3-enyl)methanimine oxide
CID 85304169
N-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide
CID 139236481
N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide
CID 169493627
1,1-diphenylbut-3-en-2-ol
CID 88826241
N-(2-ethoxy-2-oxoethyl)-1-phenylmethanimine oxide
CID 6111601
1-phenyl-N-propan-2-ylmethanimine oxide
CID 10397124
N-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide
CID 98535720
hydroxylamine;styrene
CID 18314782
2-ethenyl-4-phenylbut-3-enoic acid
CID 54369219

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide?
The IUPAC name of N-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide (CID 177475971) is N-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide.
What is the SMILES notation for N-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide?
The canonical SMILES for N-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide is C=C[C@H](O)[C@H](O)C/[N+]([O-])=C/c1ccccc1.
What is the InChIKey of N-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide?
The InChIKey is LVDLVLVHXLUYGG-WJOSTPCTSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-11(14)12(15)9-13(16)8-10-6-4-3-5-7-10/h2-8,11-12,14-15H,1,9H2/b13-8-/t11-,12+/m0/s1.
What are the key properties of N-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide?
N-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide has a molecular weight of 221.26 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2,3-dihydroxypent-4-enyl]-1-phenylmethanimine oxide is sourced from PubChem (CID 177475971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).