bicyclo[3.1.0]hexa-1(6),2,4-triene;methylimino(oxo)methane

C8H7NO — CID 19913971

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;methylimino(oxo)methane
SMILESCN=C=O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C2H3NO/c1-2-5-4-6(5)3-1;1-3-2-4/h1-4H;1H3
InChIKeyDYGZINNLHLDAFJ-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.62
Rot. Bonds

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

bicyclo[3.1.0]hexa-1(6),2,4-triene;methylimino(oxo)methane (PubChem CID 19913971) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;methylimino(oxo)methane.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;methylimino(oxo)methane
PubChem CID19913971
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;methylimino(oxo)methane
SMILESCN=C=O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C2H3NO/c1-2-5-4-6(5)3-1;1-3-2-4/h1-4H;1H3
InChIKeyDYGZINNLHLDAFJ-UHFFFAOYSA-N
XLogP1.62
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.62
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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Related Compounds

Bicyclo[2.2.0]hexa-1,3,5-triene;methylimino(oxo)methane
CID 19913978
Bicyclo[3.1.0]hexa-1(6),2,4-triene;isothiocyanatoethane
CID 21701540
4-Isocyanatobut-1-enylbenzene
CID 54405222
Acetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 87233267
Bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanatoethane
CID 87432561
Methylimino(oxo)methane;styrene
CID 87500917
Isocyanic acid;2-methylbicyclo[3.1.0]hexa-1,3,5-triene
CID 87609569
Diisocyanatomethane;toluene
CID 88709827
Bicyclo[3.1.0]hexa-1(6),2,4-triene;isocyanic acid
CID 88726526
Methylimino(oxo)methane;propane;styrene
CID 90753289
Ethane;methylimino(oxo)methane;toluene
CID 90787068
Ethylbenzene;methylimino(oxo)methane
CID 91059136

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;methylimino(oxo)methane?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;methylimino(oxo)methane (CID 19913971) is bicyclo[3.1.0]hexa-1(6),2,4-triene;methylimino(oxo)methane.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;methylimino(oxo)methane?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;methylimino(oxo)methane is CN=C=O.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;methylimino(oxo)methane?
The InChIKey is DYGZINNLHLDAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C2H3NO/c1-2-5-4-6(5)3-1;1-3-2-4/h1-4H;1H3.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;methylimino(oxo)methane?
bicyclo[3.1.0]hexa-1(6),2,4-triene;methylimino(oxo)methane has a molecular weight of 133.15 g/mol, XLogP of 1.62, 0 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;methylimino(oxo)methane is sourced from PubChem (CID 19913971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).