3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol

C12H19NO2 — CID 13402898

IUPAC3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol
SMILESC/C(=N\O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C12H19NO2/c1-8(13-15)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h9-10,14-15H,2-7H2,1H3/b13-8+
InChIKeyIQPYQLZGOSVXSE-MDWZMJQESA-N
MW209.29 g/mol
LogP2.17
Rot. Bonds1

About 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol

3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol (PubChem CID 13402898) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol.

Molecular Properties

Compound Name3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol
PubChem CID13402898
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol
SMILESC/C(=N\O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C12H19NO2/c1-8(13-15)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h9-10,14-15H,2-7H2,1H3/b13-8+
InChIKeyIQPYQLZGOSVXSE-MDWZMJQESA-N
XLogP2.17
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol?
The IUPAC name of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol (CID 13402898) is 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol.
What is the SMILES notation for 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol?
The canonical SMILES for 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol is C/C(=N\O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol?
The InChIKey is IQPYQLZGOSVXSE-MDWZMJQESA-N. The full InChI is InChI=1S/C12H19NO2/c1-8(13-15)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h9-10,14-15H,2-7H2,1H3/b13-8+.
What are the key properties of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol?
3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol has a molecular weight of 209.29 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol is sourced from PubChem (CID 13402898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).