ethane;methylimino(oxo)methane;toluene

C11H17NO — CID 90787068

IUPACethane;methylimino(oxo)methane;toluene
SMILESCC.CN=C=O.Cc1ccccc1
InChIInChI=1S/C7H8.C2H3NO.C2H6/c1-7-5-3-2-4-6-7;1-3-2-4;1-2/h2-6H,1H3;1H3;1-2H3
InChIKeyQGGWHROOFWAXSH-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.97
Rot. Bonds

About ethane;methylimino(oxo)methane;toluene

ethane;methylimino(oxo)methane;toluene (PubChem CID 90787068) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is ethane;methylimino(oxo)methane;toluene.

Molecular Properties

Compound Nameethane;methylimino(oxo)methane;toluene
PubChem CID90787068
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Nameethane;methylimino(oxo)methane;toluene
SMILESCC.CN=C=O.Cc1ccccc1
InChIInChI=1S/C7H8.C2H3NO.C2H6/c1-7-5-3-2-4-6-7;1-3-2-4;1-2/h2-6H,1H3;1H3;1-2H3
InChIKeyQGGWHROOFWAXSH-UHFFFAOYSA-N
XLogP2.97
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.97
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 ethane;methylimino(oxo)methane;toluene?
The IUPAC name of ethane;methylimino(oxo)methane;toluene (CID 90787068) is ethane;methylimino(oxo)methane;toluene.
What is the SMILES notation for ethane;methylimino(oxo)methane;toluene?
The canonical SMILES for ethane;methylimino(oxo)methane;toluene is CC.CN=C=O.Cc1ccccc1.
What is the InChIKey of ethane;methylimino(oxo)methane;toluene?
The InChIKey is QGGWHROOFWAXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C2H3NO.C2H6/c1-7-5-3-2-4-6-7;1-3-2-4;1-2/h2-6H,1H3;1H3;1-2H3.
What are the key properties of ethane;methylimino(oxo)methane;toluene?
ethane;methylimino(oxo)methane;toluene has a molecular weight of 179.26 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methylimino(oxo)methane;toluene is sourced from PubChem (CID 90787068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).