(4aS,10aR)-4a-isocyanato-1,2,3,4,10,10a-hexahydrophenanthren-9-one

C15H15NO2 — CID 15657744

IUPAC(4aS,10aR)-4a-isocyanato-1,2,3,4,10,10a-hexahydrophenanthren-9-one
SMILESO=C=N[C@@]12CCCC[C@@H]1CC(=O)c1ccccc12
InChIInChI=1S/C15H15NO2/c17-10-16-15-8-4-3-5-11(15)9-14(18)12-6-1-2-7-13(12)15/h1-2,6-7,11H,3-5,8-9H2/t11-,15+/m1/s1
InChIKeyOLVOGSXBURREOA-ABAIWWIYSA-N
MW241.29 g/mol
LogP2.99
Rot. Bonds1

About (4aS,10aR)-4a-isocyanato-1,2,3,4,10,10a-hexahydrophenanthren-9-one

(4aS,10aR)-4a-isocyanato-1,2,3,4,10,10a-hexahydrophenanthren-9-one (PubChem CID 15657744) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is (4aS,10aR)-4a-isocyanato-1,2,3,4,10,10a-hexahydrophenanthren-9-one.

Molecular Properties

Compound Name(4aS,10aR)-4a-isocyanato-1,2,3,4,10,10a-hexahydrophenanthren-9-one
PubChem CID15657744
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name(4aS,10aR)-4a-isocyanato-1,2,3,4,10,10a-hexahydrophenanthren-9-one
SMILESO=C=N[C@@]12CCCC[C@@H]1CC(=O)c1ccccc12
InChIInChI=1S/C15H15NO2/c17-10-16-15-8-4-3-5-11(15)9-14(18)12-6-1-2-7-13(12)15/h1-2,6-7,11H,3-5,8-9H2/t11-,15+/m1/s1
InChIKeyOLVOGSXBURREOA-ABAIWWIYSA-N
XLogP2.99
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.99
H-Bond Donors ≤ 50
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

1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene
CID 117391765
2-bromospiro[cyclohexane-1,9'-fluorene]
CID 69346071
tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate
CID 102319397
7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene
CID 18474449
spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]
CID 123717351
9-cyclopentyl-9-phenylfluorene
CID 59853281
spiro[2,3-dihydronaphthalene-4,1'-cyclohexane]-1-one
CID 54322685
4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione
CID 134974296
4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine
CID 117458036
(4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 11347264
[(1S)-spiro[cyclohexane-2,9'-fluorene]-1-yl]boronic acid
CID 125469948
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923

Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-4a-isocyanato-1,2,3,4,10,10a-hexahydrophenanthren-9-one?
The IUPAC name of (4aS,10aR)-4a-isocyanato-1,2,3,4,10,10a-hexahydrophenanthren-9-one (CID 15657744) is (4aS,10aR)-4a-isocyanato-1,2,3,4,10,10a-hexahydrophenanthren-9-one.
What is the SMILES notation for (4aS,10aR)-4a-isocyanato-1,2,3,4,10,10a-hexahydrophenanthren-9-one?
The canonical SMILES for (4aS,10aR)-4a-isocyanato-1,2,3,4,10,10a-hexahydrophenanthren-9-one is O=C=N[C@@]12CCCC[C@@H]1CC(=O)c1ccccc12.
What is the InChIKey of (4aS,10aR)-4a-isocyanato-1,2,3,4,10,10a-hexahydrophenanthren-9-one?
The InChIKey is OLVOGSXBURREOA-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H15NO2/c17-10-16-15-8-4-3-5-11(15)9-14(18)12-6-1-2-7-13(12)15/h1-2,6-7,11H,3-5,8-9H2/t11-,15+/m1/s1.
What are the key properties of (4aS,10aR)-4a-isocyanato-1,2,3,4,10,10a-hexahydrophenanthren-9-one?
(4aS,10aR)-4a-isocyanato-1,2,3,4,10,10a-hexahydrophenanthren-9-one has a molecular weight of 241.29 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-4a-isocyanato-1,2,3,4,10,10a-hexahydrophenanthren-9-one is sourced from PubChem (CID 15657744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).