bicyclo[2.2.0]hexane;isocyanic acid

C7H11NO — CID 87332966

IUPACbicyclo[2.2.0]hexane;isocyanic acid
SMILESC1CC2CCC12.N=C=O
InChIInChI=1S/C6H10.CHNO/c1-2-6-4-3-5(1)6;2-1-3/h5-6H,1-4H2;2H
InChIKeyVYMXCGXAUGZIQW-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.71
Rot. Bonds

About bicyclo[2.2.0]hexane;isocyanic acid

bicyclo[2.2.0]hexane;isocyanic acid (PubChem CID 87332966) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is bicyclo[2.2.0]hexane;isocyanic acid.

Molecular Properties

Compound Namebicyclo[2.2.0]hexane;isocyanic acid
PubChem CID87332966
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Namebicyclo[2.2.0]hexane;isocyanic acid
SMILESC1CC2CCC12.N=C=O
InChIInChI=1S/C6H10.CHNO/c1-2-6-4-3-5(1)6;2-1-3/h5-6H,1-4H2;2H
InChIKeyVYMXCGXAUGZIQW-UHFFFAOYSA-N
XLogP1.71
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 bicyclo[2.2.0]hexane;isocyanic acid?
The IUPAC name of bicyclo[2.2.0]hexane;isocyanic acid (CID 87332966) is bicyclo[2.2.0]hexane;isocyanic acid.
What is the SMILES notation for bicyclo[2.2.0]hexane;isocyanic acid?
The canonical SMILES for bicyclo[2.2.0]hexane;isocyanic acid is C1CC2CCC12.N=C=O.
What is the InChIKey of bicyclo[2.2.0]hexane;isocyanic acid?
The InChIKey is VYMXCGXAUGZIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.CHNO/c1-2-6-4-3-5(1)6;2-1-3/h5-6H,1-4H2;2H.
What are the key properties of bicyclo[2.2.0]hexane;isocyanic acid?
bicyclo[2.2.0]hexane;isocyanic acid has a molecular weight of 125.17 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexane;isocyanic acid is sourced from PubChem (CID 87332966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).