(5S,7R)-3-isocyanatoadamantan-1-ol

C11H15NO2 — CID 130758661

IUPAC(5S,7R)-3-isocyanatoadamantan-1-ol
SMILESO=C=NC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C11H15NO2/c13-7-12-10-2-8-1-9(3-10)5-11(14,4-8)6-10/h8-9,14H,1-6H2/t8-,9+,10?,11?
InChIKeyRVCKFHSHHZFLBK-IXBNRNDTSA-N
MW193.25 g/mol
LogP1.41
Rot. Bonds1

About (5S,7R)-3-isocyanatoadamantan-1-ol

(5S,7R)-3-isocyanatoadamantan-1-ol (PubChem CID 130758661) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (5S,7R)-3-isocyanatoadamantan-1-ol.

Molecular Properties

Compound Name(5S,7R)-3-isocyanatoadamantan-1-ol
PubChem CID130758661
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(5S,7R)-3-isocyanatoadamantan-1-ol
SMILESO=C=NC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C11H15NO2/c13-7-12-10-2-8-1-9(3-10)5-11(14,4-8)6-10/h8-9,14H,1-6H2/t8-,9+,10?,11?
InChIKeyRVCKFHSHHZFLBK-IXBNRNDTSA-N
XLogP1.41
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-isocyanatoadamantan-1-amine
CID 18410459
1-isocyanatotricyclo[3.3.1.03,7]nonane
CID 139505844
3-tert-butyladamantan-1-ol
CID 59863856
1,3-diisothiocyanatoadamantane
CID 46942271
3-(3-hydroxy-1-adamantyl)adamantan-1-ol
CID 14984938
(5R,7R)-3-chloroadamantan-1-ol
CID 6932408
3-azidoadamantan-1-ol;hepta-1,3,5-triyne
CID 167678065
adamantane-1,3-diol;2-methylprop-2-enoic acid
CID 53445274
3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol
CID 13402898
(5S,7R)-3-prop-2-enyladamantan-1-ol
CID 102058393
adamantan-1-ol;azane
CID 66728775
(5S,7S)-3-(dimethylamino)adamantan-1-ol
CID 23314706

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-isocyanatoadamantan-1-ol?
The IUPAC name of (5S,7R)-3-isocyanatoadamantan-1-ol (CID 130758661) is (5S,7R)-3-isocyanatoadamantan-1-ol.
What is the SMILES notation for (5S,7R)-3-isocyanatoadamantan-1-ol?
The canonical SMILES for (5S,7R)-3-isocyanatoadamantan-1-ol is O=C=NC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of (5S,7R)-3-isocyanatoadamantan-1-ol?
The InChIKey is RVCKFHSHHZFLBK-IXBNRNDTSA-N. The full InChI is InChI=1S/C11H15NO2/c13-7-12-10-2-8-1-9(3-10)5-11(14,4-8)6-10/h8-9,14H,1-6H2/t8-,9+,10?,11?.
What are the key properties of (5S,7R)-3-isocyanatoadamantan-1-ol?
(5S,7R)-3-isocyanatoadamantan-1-ol has a molecular weight of 193.25 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-isocyanatoadamantan-1-ol is sourced from PubChem (CID 130758661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).