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

C21H31N3O4 — CID 91100560

IUPACbenzene;ethane;methylimino(oxo)methane;methyl N-methylcarbamate
SMILESCC.CN=C=O.CN=C=O.CNC(=O)OC.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C3H7NO2.2C2H3NO.C2H6/c2*1-2-4-6-5-3-1;1-4-3(5)6-2;2*1-3-2-4;1-2/h2*1-6H;1-2H3,(H,4,5);2*1H3;1-2H3
InChIKeyYIYNKAMNQWFARL-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.28
Rot. Bonds

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

benzene;ethane;methylimino(oxo)methane;methyl N-methylcarbamate (PubChem CID 91100560) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is benzene;ethane;methylimino(oxo)methane;methyl N-methylcarbamate.

Molecular Properties

Compound Namebenzene;ethane;methylimino(oxo)methane;methyl N-methylcarbamate
PubChem CID91100560
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Namebenzene;ethane;methylimino(oxo)methane;methyl N-methylcarbamate
SMILESCC.CN=C=O.CN=C=O.CNC(=O)OC.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C3H7NO2.2C2H3NO.C2H6/c2*1-2-4-6-5-3-1;1-4-3(5)6-2;2*1-3-2-4;1-2/h2*1-6H;1-2H3,(H,4,5);2*1H3;1-2H3
InChIKeyYIYNKAMNQWFARL-UHFFFAOYSA-N
XLogP4.28
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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;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;ethane;methyl N-methylcarbamate
CID 91045757
benzene;1,3-dimethylurea;ethane;methyl N-methylcarbamate
CID 91291136
benzene;methylimino(oxo)methane;methyl N-methylcarbamate
CID 91316112
benzene;methylimino(oxo)methane;methyl N-methylcarbamate
CID 91405286
benzene;methyl N-methylcarbamate
CID 141802050
methoxy N-methylmethanimidate;methyl N-methylcarbamate;1-methyl-3-[(3-methylphenyl)methyl]benzene
CID 157153171

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;methylimino(oxo)methane;methyl N-methylcarbamate?
The IUPAC name of benzene;ethane;methylimino(oxo)methane;methyl N-methylcarbamate (CID 91100560) is benzene;ethane;methylimino(oxo)methane;methyl N-methylcarbamate.
What is the SMILES notation for benzene;ethane;methylimino(oxo)methane;methyl N-methylcarbamate?
The canonical SMILES for benzene;ethane;methylimino(oxo)methane;methyl N-methylcarbamate is CC.CN=C=O.CN=C=O.CNC(=O)OC.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;methylimino(oxo)methane;methyl N-methylcarbamate?
The InChIKey is YIYNKAMNQWFARL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.C3H7NO2.2C2H3NO.C2H6/c2*1-2-4-6-5-3-1;1-4-3(5)6-2;2*1-3-2-4;1-2/h2*1-6H;1-2H3,(H,4,5);2*1H3;1-2H3.
What are the key properties of benzene;ethane;methylimino(oxo)methane;methyl N-methylcarbamate?
benzene;ethane;methylimino(oxo)methane;methyl N-methylcarbamate has a molecular weight of 389.50 g/mol, XLogP of 4.28, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;methylimino(oxo)methane;methyl N-methylcarbamate is sourced from PubChem (CID 91100560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).