ethylbenzene;methylimino(oxo)methane

C10H13NO — CID 91059136

IUPACethylbenzene;methylimino(oxo)methane
SMILESCCc1ccccc1.CN=C=O
InChIInChI=1S/C8H10.C2H3NO/c1-2-8-6-4-3-5-7-8;1-3-2-4/h3-7H,2H2,1H3;1H3
InChIKeyXYVMCTMHTLRHLI-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.20
Rot. Bonds1

About ethylbenzene;methylimino(oxo)methane

ethylbenzene;methylimino(oxo)methane (PubChem CID 91059136) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is ethylbenzene;methylimino(oxo)methane.

Molecular Properties

Compound Nameethylbenzene;methylimino(oxo)methane
PubChem CID91059136
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Nameethylbenzene;methylimino(oxo)methane
SMILESCCc1ccccc1.CN=C=O
InChIInChI=1S/C8H10.C2H3NO/c1-2-8-6-4-3-5-7-8;1-3-2-4/h3-7H,2H2,1H3;1H3
InChIKeyXYVMCTMHTLRHLI-UHFFFAOYSA-N
XLogP2.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.20
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 ethylbenzene;methylimino(oxo)methane?
The IUPAC name of ethylbenzene;methylimino(oxo)methane (CID 91059136) is ethylbenzene;methylimino(oxo)methane.
What is the SMILES notation for ethylbenzene;methylimino(oxo)methane?
The canonical SMILES for ethylbenzene;methylimino(oxo)methane is CCc1ccccc1.CN=C=O.
What is the InChIKey of ethylbenzene;methylimino(oxo)methane?
The InChIKey is XYVMCTMHTLRHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C2H3NO/c1-2-8-6-4-3-5-7-8;1-3-2-4/h3-7H,2H2,1H3;1H3.
What are the key properties of ethylbenzene;methylimino(oxo)methane?
ethylbenzene;methylimino(oxo)methane has a molecular weight of 163.22 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;methylimino(oxo)methane is sourced from PubChem (CID 91059136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).