isocyanic acid;spiro[4.5]decane

C12H20N2O2 — CID 87872227

IUPACisocyanic acid;spiro[4.5]decane
SMILESC1CCC2(CC1)CCCC2.N=C=O.N=C=O
InChIInChI=1S/C10H18.2CHNO/c1-2-6-10(7-3-1)8-4-5-9-10;2*2-1-3/h1-9H2;2*2H
InChIKeyMHWVNWRFKGBQGO-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.31
Rot. Bonds

About isocyanic acid;spiro[4.5]decane

isocyanic acid;spiro[4.5]decane (PubChem CID 87872227) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is isocyanic acid;spiro[4.5]decane.

Molecular Properties

Compound Nameisocyanic acid;spiro[4.5]decane
PubChem CID87872227
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nameisocyanic acid;spiro[4.5]decane
SMILESC1CCC2(CC1)CCCC2.N=C=O.N=C=O
InChIInChI=1S/C10H18.2CHNO/c1-2-6-10(7-3-1)8-4-5-9-10;2*2-1-3/h1-9H2;2*2H
InChIKeyMHWVNWRFKGBQGO-UHFFFAOYSA-N
XLogP3.31
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.31
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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Related Compounds

1,1-Diethyl-2-methylcyclohexane;isocyanic acid
CID 87081358
1,1-Dimethylcyclohexane;isocyanic acid
CID 87373692
Isocyanic acid;1,1,2,2-tetramethylcyclohexane
CID 87630329
1,2-Diethyl-1-methylcyclohexane;isocyanic acid
CID 87840286
Isocyanic acid;spiro[3.4]octane
CID 87872170
Dispiro[5.1.78.26]heptadecane;isocyanic acid
CID 87872194
Isocyanic acid;spiro[5.5]undecane
CID 87872594
Isocyanic acid;1,1,2-trimethylcyclohexane
CID 87997838
1,1-Diethylcyclohexane;isocyanic acid
CID 156112357
Isocyanic acid;methane;1,1,2-trimethylcyclohexane
CID 174592681
1-Butyl-1-methylcyclohexane;isocyanic acid
CID 174827833
1-Tert-butyl-1-methylcyclohexane;isocyanic acid
CID 175017774

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;spiro[4.5]decane?
The IUPAC name of isocyanic acid;spiro[4.5]decane (CID 87872227) is isocyanic acid;spiro[4.5]decane.
What is the SMILES notation for isocyanic acid;spiro[4.5]decane?
The canonical SMILES for isocyanic acid;spiro[4.5]decane is C1CCC2(CC1)CCCC2.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;spiro[4.5]decane?
The InChIKey is MHWVNWRFKGBQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18.2CHNO/c1-2-6-10(7-3-1)8-4-5-9-10;2*2-1-3/h1-9H2;2*2H.
What are the key properties of isocyanic acid;spiro[4.5]decane?
isocyanic acid;spiro[4.5]decane has a molecular weight of 224.30 g/mol, XLogP of 3.31, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;spiro[4.5]decane is sourced from PubChem (CID 87872227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).