isocyanic acid;spiro[3.4]octane

C10H16N2O2 — CID 87872170

IUPACisocyanic acid;spiro[3.4]octane
SMILESC1CCC2(C1)CCC2.N=C=O.N=C=O
InChIInChI=1S/C8H14.2CHNO/c1-2-5-8(4-1)6-3-7-8;2*2-1-3/h1-7H2;2*2H
InChIKeyFUNDLFJXOWOWDO-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.53
Rot. Bonds

About isocyanic acid;spiro[3.4]octane

isocyanic acid;spiro[3.4]octane (PubChem CID 87872170) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is isocyanic acid;spiro[3.4]octane.

Molecular Properties

Compound Nameisocyanic acid;spiro[3.4]octane
PubChem CID87872170
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nameisocyanic acid;spiro[3.4]octane
SMILESC1CCC2(C1)CCC2.N=C=O.N=C=O
InChIInChI=1S/C8H14.2CHNO/c1-2-5-8(4-1)6-3-7-8;2*2-1-3/h1-7H2;2*2H
InChIKeyFUNDLFJXOWOWDO-UHFFFAOYSA-N
XLogP2.53
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.53
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

4-Ethyl-4-methyloctane;isocyanic acid
CID 87136372
Isocyanic acid;spiro[4.5]decane
CID 87872227
1-Butyl-1-ethylcyclopentane;isocyanic acid
CID 175255099

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;spiro[3.4]octane?
The IUPAC name of isocyanic acid;spiro[3.4]octane (CID 87872170) is isocyanic acid;spiro[3.4]octane.
What is the SMILES notation for isocyanic acid;spiro[3.4]octane?
The canonical SMILES for isocyanic acid;spiro[3.4]octane is C1CCC2(C1)CCC2.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;spiro[3.4]octane?
The InChIKey is FUNDLFJXOWOWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14.2CHNO/c1-2-5-8(4-1)6-3-7-8;2*2-1-3/h1-7H2;2*2H.
What are the key properties of isocyanic acid;spiro[3.4]octane?
isocyanic acid;spiro[3.4]octane has a molecular weight of 196.25 g/mol, XLogP of 2.53, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;spiro[3.4]octane is sourced from PubChem (CID 87872170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).