(1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene

C14H19NO — CID 165370224

IUPAC(1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene
SMILESC[C@H]1CC[C@H]2CC3=C(CCC3)[C@@H](N=C=O)[C@H]21
InChIInChI=1S/C14H19NO/c1-9-5-6-11-7-10-3-2-4-12(10)14(13(9)11)15-8-16/h9,11,13-14H,2-7H2,1H3/t9-,11-,13-,14+/m0/s1
InChIKeySGGPTNQJFLDJOV-DTCNJJKHSA-N
MW217.31 g/mol
LogP3.24
Rot. Bonds1

About (1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene

(1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene (PubChem CID 165370224) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene.

Molecular Properties

Compound Name(1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene
PubChem CID165370224
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene
SMILESC[C@H]1CC[C@H]2CC3=C(CCC3)[C@@H](N=C=O)[C@H]21
InChIInChI=1S/C14H19NO/c1-9-5-6-11-7-10-3-2-4-12(10)14(13(9)11)15-8-16/h9,11,13-14H,2-7H2,1H3/t9-,11-,13-,14+/m0/s1
InChIKeySGGPTNQJFLDJOV-DTCNJJKHSA-N
XLogP3.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 91368355
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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene?
The IUPAC name of (1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene (CID 165370224) is (1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene.
What is the SMILES notation for (1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene?
The canonical SMILES for (1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene is C[C@H]1CC[C@H]2CC3=C(CCC3)[C@@H](N=C=O)[C@H]21.
What is the InChIKey of (1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene?
The InChIKey is SGGPTNQJFLDJOV-DTCNJJKHSA-N. The full InChI is InChI=1S/C14H19NO/c1-9-5-6-11-7-10-3-2-4-12(10)14(13(9)11)15-8-16/h9,11,13-14H,2-7H2,1H3/t9-,11-,13-,14+/m0/s1.
What are the key properties of (1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene?
(1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene has a molecular weight of 217.31 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene is sourced from PubChem (CID 165370224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).