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

C17H22N2O3 — CID 91405286

IUPACbenzene;methylimino(oxo)methane;methyl N-methylcarbamate
SMILESCN=C=O.CNC(=O)OC.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C3H7NO2.C2H3NO/c2*1-2-4-6-5-3-1;1-4-3(5)6-2;1-3-2-4/h2*1-6H;1-2H3,(H,4,5);1H3
InChIKeyUEFASEWGRILZED-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.30
Rot. Bonds

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

benzene;methylimino(oxo)methane;methyl N-methylcarbamate (PubChem CID 91405286) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is benzene;methylimino(oxo)methane;methyl N-methylcarbamate.

Molecular Properties

Compound Namebenzene;methylimino(oxo)methane;methyl N-methylcarbamate
PubChem CID91405286
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namebenzene;methylimino(oxo)methane;methyl N-methylcarbamate
SMILESCN=C=O.CNC(=O)OC.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C3H7NO2.C2H3NO/c2*1-2-4-6-5-3-1;1-4-3(5)6-2;1-3-2-4/h2*1-6H;1-2H3,(H,4,5);1H3
InChIKeyUEFASEWGRILZED-UHFFFAOYSA-N
XLogP3.30
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.30
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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Related Compounds

(Methoxycarbonylamino)methyl-triphenylphosphanium
CID 3632807
{[(Methoxycarbonyl)amino]methyl}(triphenyl)phosphanium chloride
CID 20345954
benzene;ethyl N-methylcarbamate
CID 70513161
benzene;1,3-dimethylurea;methyl N-methylcarbamate
CID 90708929
benzene;1,3-dimethylurea;methyl N-methylcarbamate;propane
CID 90767957
benzene;methyl N-methylcarbamate
CID 90918187
Benzene;1,3-dimethylurea;methylimino(oxo)methane
CID 90931787
Benzene;1,3-dimethylurea;ethane
CID 90938222
benzene;ethane;methyl N-methylcarbamate
CID 91045757
benzene;ethane;methylimino(oxo)methane;methyl N-methylcarbamate
CID 91100560
benzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate
CID 91291136
benzene;methylimino(oxo)methane;methyl N-methylcarbamate
CID 91316112

Frequently Asked Questions

What is the IUPAC name of benzene;methylimino(oxo)methane;methyl N-methylcarbamate?
The IUPAC name of benzene;methylimino(oxo)methane;methyl N-methylcarbamate (CID 91405286) is benzene;methylimino(oxo)methane;methyl N-methylcarbamate.
What is the SMILES notation for benzene;methylimino(oxo)methane;methyl N-methylcarbamate?
The canonical SMILES for benzene;methylimino(oxo)methane;methyl N-methylcarbamate is CN=C=O.CNC(=O)OC.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;methylimino(oxo)methane;methyl N-methylcarbamate?
The InChIKey is UEFASEWGRILZED-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.C3H7NO2.C2H3NO/c2*1-2-4-6-5-3-1;1-4-3(5)6-2;1-3-2-4/h2*1-6H;1-2H3,(H,4,5);1H3.
What are the key properties of benzene;methylimino(oxo)methane;methyl N-methylcarbamate?
benzene;methylimino(oxo)methane;methyl N-methylcarbamate has a molecular weight of 302.37 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methylimino(oxo)methane;methyl N-methylcarbamate is sourced from PubChem (CID 91405286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).