[(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone

C21H19NO3 — CID 92527265

IUPAC[(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone
SMILESO=C(c1ccccc1)C1(C(=O)c2ccccc2)/C(=N\O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C21H19NO3/c23-19(14-7-3-1-4-8-14)21(20(24)15-9-5-2-6-10-15)17-12-11-16(13-17)18(21)22-25/h1-10,16-17,25H,11-13H2/b22-18-/t16-,17+/m0/s1
InChIKeyZUQYVXPKGUCPHN-RLFRPXQUSA-N
MW333.39 g/mol
LogP4.00
Rot. Bonds4

About [(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone

[(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone (PubChem CID 92527265) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is [(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone
PubChem CID92527265
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name[(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone
SMILESO=C(c1ccccc1)C1(C(=O)c2ccccc2)/C(=N\O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C21H19NO3/c23-19(14-7-3-1-4-8-14)21(20(24)15-9-5-2-6-10-15)17-12-11-16(13-17)18(21)22-25/h1-10,16-17,25H,11-13H2/b22-18-/t16-,17+/m0/s1
InChIKeyZUQYVXPKGUCPHN-RLFRPXQUSA-N
XLogP4.00
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone with MolForge

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Related Compounds

(NZ)-N-[(1R,3S,4S)-3-benzyl-3-ethyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 164833395
(2-bromo-2-adamantyl)-phenylmethanone
CID 10245377
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708
methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 11077030
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
N-(1',5'-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-bicyclo[3.1.0]hexane]-2-ylidene)hydroxylamine
CID 164833418
(1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid
CID 101034358
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537
7-azabicyclo[2.2.1]heptan-1-yl(phenyl)methanone
CID 67284977
(1-methylcyclopent-3-en-1-yl)-phenylmethanone
CID 11106063
[(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone
CID 139187670
(1,4-diaminocyclohexyl)-phenylmethanone
CID 141353402

Frequently Asked Questions

What is the IUPAC name of [(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone?
The IUPAC name of [(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone (CID 92527265) is [(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone.
What is the SMILES notation for [(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone?
The canonical SMILES for [(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone is O=C(c1ccccc1)C1(C(=O)c2ccccc2)/C(=N\O)[C@H]2CC[C@@H]1C2.
What is the InChIKey of [(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone?
The InChIKey is ZUQYVXPKGUCPHN-RLFRPXQUSA-N. The full InChI is InChI=1S/C21H19NO3/c23-19(14-7-3-1-4-8-14)21(20(24)15-9-5-2-6-10-15)17-12-11-16(13-17)18(21)22-25/h1-10,16-17,25H,11-13H2/b22-18-/t16-,17+/m0/s1.
What are the key properties of [(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone?
[(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone has a molecular weight of 333.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone is sourced from PubChem (CID 92527265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).