benzylbenzene;methylimino(oxo)methane;methyl N-methylcarbamate

C18H22N2O3 — CID 161473770

IUPACbenzylbenzene;methylimino(oxo)methane;methyl N-methylcarbamate
SMILESCN=C=O.CNC(=O)OC.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C3H7NO2.C2H3NO/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-4-3(5)6-2;1-3-2-4/h1-10H,11H2;1-2H3,(H,4,5);1H3
InChIKeyWDKYTRKQQQGIKQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.20
Rot. Bonds2

About benzylbenzene;methylimino(oxo)methane;methyl N-methylcarbamate

benzylbenzene;methylimino(oxo)methane;methyl N-methylcarbamate (PubChem CID 161473770) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is benzylbenzene;methylimino(oxo)methane;methyl N-methylcarbamate.

Molecular Properties

Compound Namebenzylbenzene;methylimino(oxo)methane;methyl N-methylcarbamate
PubChem CID161473770
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Namebenzylbenzene;methylimino(oxo)methane;methyl N-methylcarbamate
SMILESCN=C=O.CNC(=O)OC.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C3H7NO2.C2H3NO/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-4-3(5)6-2;1-3-2-4/h1-10H,11H2;1-2H3,(H,4,5);1H3
InChIKeyWDKYTRKQQQGIKQ-UHFFFAOYSA-N
XLogP3.20
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 benzylbenzene;methylimino(oxo)methane;methyl N-methylcarbamate?
The IUPAC name of benzylbenzene;methylimino(oxo)methane;methyl N-methylcarbamate (CID 161473770) is benzylbenzene;methylimino(oxo)methane;methyl N-methylcarbamate.
What is the SMILES notation for benzylbenzene;methylimino(oxo)methane;methyl N-methylcarbamate?
The canonical SMILES for benzylbenzene;methylimino(oxo)methane;methyl N-methylcarbamate is CN=C=O.CNC(=O)OC.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;methylimino(oxo)methane;methyl N-methylcarbamate?
The InChIKey is WDKYTRKQQQGIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C3H7NO2.C2H3NO/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-4-3(5)6-2;1-3-2-4/h1-10H,11H2;1-2H3,(H,4,5);1H3.
What are the key properties of benzylbenzene;methylimino(oxo)methane;methyl N-methylcarbamate?
benzylbenzene;methylimino(oxo)methane;methyl N-methylcarbamate has a molecular weight of 314.39 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;methylimino(oxo)methane;methyl N-methylcarbamate is sourced from PubChem (CID 161473770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).