(NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine

C14H14N2O2 — CID 6339382

IUPAC(NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine
SMILESCc1noc2c1/C(=N/O)C[C@H](c1ccccc1)C2
InChIInChI=1S/C14H14N2O2/c1-9-14-12(15-17)7-11(8-13(14)18-16-9)10-5-3-2-4-6-10/h2-6,11,17H,7-8H2,1H3/b15-12+/t11-/m0/s1
InChIKeyCSKVXKKYZIJVKB-NUFCYMDASA-N
MW242.28 g/mol
LogP2.89
Rot. Bonds1

About (NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine

(NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine (PubChem CID 6339382) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine
PubChem CID6339382
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine
SMILESCc1noc2c1/C(=N/O)C[C@H](c1ccccc1)C2
InChIInChI=1S/C14H14N2O2/c1-9-14-12(15-17)7-11(8-13(14)18-16-9)10-5-3-2-4-6-10/h2-6,11,17H,7-8H2,1H3/b15-12+/t11-/m0/s1
InChIKeyCSKVXKKYZIJVKB-NUFCYMDASA-N
XLogP2.89
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-Dimethyl-4-phenylisoxazole
CID 5325760
3-Methyl-5-phenylisoxazole
CID 136804
5-Methyl-3,4-diphenyl-isoxazole
CID 9991673
5-Methyl-3-phenyl-1,2-oxazole
CID 136803
3,4-Diphenyl-5-ethylisoxazole
CID 10377376
Isoxazole, 5-(4-methylphenyl)-3-phenyl-
CID 296680
5-Tert-butyl-3-phenyl-1,2-oxazole
CID 2853311
Cambridge id 7139240
CID 806209
3-Benzyl-5-phenylisoxazole
CID 849566
2-(4-(3,5-Dimethylisoxazol-4-yl)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 10131968
4-[(6-methyl-4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)methyl]benzonitrile
CID 122462758
(5-Methyl-3-phenylisoxazol-4-yl)(phenyl)methanone
CID 318529

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine (CID 6339382) is (NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine is Cc1noc2c1/C(=N/O)C[C@H](c1ccccc1)C2.
What is the InChIKey of (NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine?
The InChIKey is CSKVXKKYZIJVKB-NUFCYMDASA-N. The full InChI is InChI=1S/C14H14N2O2/c1-9-14-12(15-17)7-11(8-13(14)18-16-9)10-5-3-2-4-6-10/h2-6,11,17H,7-8H2,1H3/b15-12+/t11-/m0/s1.
What are the key properties of (NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine?
(NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine has a molecular weight of 242.28 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine is sourced from PubChem (CID 6339382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).