dispiro[5.1.78.26]heptadecane;isocyanic acid

C19H32N2O2 — CID 87872194

IUPACdispiro[5.1.78.26]heptadecane;isocyanic acid
SMILESC1CCCC2(CCC1)CCC1(CCCCC1)C2.N=C=O.N=C=O
InChIInChI=1S/C17H30.2CHNO/c1-2-5-9-16(10-6-3-1)13-14-17(15-16)11-7-4-8-12-17;2*2-1-3/h1-15H2;2*2H
InChIKeyOEHINWLOMRVDKI-UHFFFAOYSA-N
MW320.48 g/mol
LogP5.65
Rot. Bonds

About dispiro[5.1.78.26]heptadecane;isocyanic acid

dispiro[5.1.78.26]heptadecane;isocyanic acid (PubChem CID 87872194) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is dispiro[5.1.78.26]heptadecane;isocyanic acid.

Molecular Properties

Compound Namedispiro[5.1.78.26]heptadecane;isocyanic acid
PubChem CID87872194
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Namedispiro[5.1.78.26]heptadecane;isocyanic acid
SMILESC1CCCC2(CCC1)CCC1(CCCCC1)C2.N=C=O.N=C=O
InChIInChI=1S/C17H30.2CHNO/c1-2-5-9-16(10-6-3-1)13-14-17(15-16)11-7-4-8-12-17;2*2-1-3/h1-15H2;2*2H
InChIKeyOEHINWLOMRVDKI-UHFFFAOYSA-N
XLogP5.65
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dispiro[5.1.78.26]heptadecane;isocyanic acid?
The IUPAC name of dispiro[5.1.78.26]heptadecane;isocyanic acid (CID 87872194) is dispiro[5.1.78.26]heptadecane;isocyanic acid.
What is the SMILES notation for dispiro[5.1.78.26]heptadecane;isocyanic acid?
The canonical SMILES for dispiro[5.1.78.26]heptadecane;isocyanic acid is C1CCCC2(CCC1)CCC1(CCCCC1)C2.N=C=O.N=C=O.
What is the InChIKey of dispiro[5.1.78.26]heptadecane;isocyanic acid?
The InChIKey is OEHINWLOMRVDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30.2CHNO/c1-2-5-9-16(10-6-3-1)13-14-17(15-16)11-7-4-8-12-17;2*2-1-3/h1-15H2;2*2H.
What are the key properties of dispiro[5.1.78.26]heptadecane;isocyanic acid?
dispiro[5.1.78.26]heptadecane;isocyanic acid has a molecular weight of 320.48 g/mol, XLogP of 5.65, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dispiro[5.1.78.26]heptadecane;isocyanic acid is sourced from PubChem (CID 87872194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).