bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanic acid

C7H5NO — CID 88726526

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanic acid
SMILESN=C=O.c1cc2cc-2c1
InChIInChI=1S/C6H4.CHNO/c1-2-5-4-6(5)3-1;2-1-3/h1-4H;2H
InChIKeyBGYKBTJYKLPILS-UHFFFAOYSA-N
MW119.12 g/mol
LogP1.57
Rot. Bonds

About bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanic acid

bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanic acid (PubChem CID 88726526) has the molecular formula C7H5NO and a molecular weight of 119.12 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanic acid.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanic acid
PubChem CID88726526
Molecular FormulaC7H5NO
Molecular Weight119.12 g/mol
Exact Mass119.04
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanic acid
SMILESN=C=O.c1cc2cc-2c1
InChIInChI=1S/C6H4.CHNO/c1-2-5-4-6(5)3-1;2-1-3/h1-4H;2H
InChIKeyBGYKBTJYKLPILS-UHFFFAOYSA-N
XLogP1.57
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 51.57
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[3.1.0]hexa-1(6),2,4-triene;isocyanic acid?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanic acid (CID 88726526) is bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanic acid.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanic acid?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanic acid is N=C=O.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanic acid?
The InChIKey is BGYKBTJYKLPILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.CHNO/c1-2-5-4-6(5)3-1;2-1-3/h1-4H;2H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanic acid?
bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanic acid has a molecular weight of 119.12 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanic acid is sourced from PubChem (CID 88726526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).