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

C9H9NO — CID 87432561

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanatoethane
SMILESCCN=C=O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C3H5NO/c1-2-5-4-6(5)3-1;1-2-4-3-5/h1-4H;2H2,1H3
InChIKeyZPDHWDCTFZQDFR-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.01
Rot. Bonds1

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

bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanatoethane (PubChem CID 87432561) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanatoethane.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanatoethane
PubChem CID87432561
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanatoethane
SMILESCCN=C=O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C3H5NO/c1-2-5-4-6(5)3-1;1-2-4-3-5/h1-4H;2H2,1H3
InChIKeyZPDHWDCTFZQDFR-UHFFFAOYSA-N
XLogP2.01
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
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;isocyanatoethane?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanatoethane (CID 87432561) is bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanatoethane.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanatoethane?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanatoethane is CCN=C=O.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanatoethane?
The InChIKey is ZPDHWDCTFZQDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C3H5NO/c1-2-5-4-6(5)3-1;1-2-4-3-5/h1-4H;2H2,1H3.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanatoethane?
bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanatoethane has a molecular weight of 147.18 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 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;isocyanatoethane is sourced from PubChem (CID 87432561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).