N-methylethanimidoyl isocyanate

C4H6N2O — CID 173494275

IUPACN-methylethanimidoyl isocyanate
SMILESC/N=C(\C)N=C=O
InChIInChI=1S/C4H6N2O/c1-4(5-2)6-3-7/h1-2H3/b5-4+
InChIKeyMLCXLWIHQRAIOK-SNAWJCMRSA-N
MW98.10 g/mol
LogP0.37
Rot. Bonds

About N-methylethanimidoyl isocyanate

N-methylethanimidoyl isocyanate (PubChem CID 173494275) has the molecular formula C4H6N2O and a molecular weight of 98.10 g/mol. Its IUPAC name is N-methylethanimidoyl isocyanate.

Molecular Properties

Compound NameN-methylethanimidoyl isocyanate
PubChem CID173494275
Molecular FormulaC4H6N2O
Molecular Weight98.10 g/mol
Exact Mass98.05
IUPAC NameN-methylethanimidoyl isocyanate
SMILESC/N=C(\C)N=C=O
InChIInChI=1S/C4H6N2O/c1-4(5-2)6-3-7/h1-2H3/b5-4+
InChIKeyMLCXLWIHQRAIOK-SNAWJCMRSA-N
XLogP0.37
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,2-diisocyanatoprop-1-ene
CID 57170276
N'-methyl-N-propan-2-ylideneethanimidamide
CID 158478143
3-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid
CID 154484397
ethane;N'-methyl-N-methyliminoethanimidamide
CID 145279493
ethane;N'-methyl-N-propan-2-ylideneethanimidamide
CID 142000403
methylimino(oxo)methane;2-methylpropan-2-ol
CID 91600333
1,3-diisocyanatobut-2-ene
CID 57309975
N-(3-oxobut-1-enylidene)acetamide
CID 45085162
(1E)-N-(2-phenylaziridin-1-yl)ethanimidoyl isocyanate
CID 177465689
2-N,3-N-dimethylbutane-2,3-diimine;hydrogen peroxide;nickel
CID 20647692
(3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate
CID 21273824
N-(C,N-dimethylcarbonimidoyl)ethanimidoyl iodide
CID 135129023

Frequently Asked Questions

What is the IUPAC name of N-methylethanimidoyl isocyanate?
The IUPAC name of N-methylethanimidoyl isocyanate (CID 173494275) is N-methylethanimidoyl isocyanate.
What is the SMILES notation for N-methylethanimidoyl isocyanate?
The canonical SMILES for N-methylethanimidoyl isocyanate is C/N=C(\C)N=C=O.
What is the InChIKey of N-methylethanimidoyl isocyanate?
The InChIKey is MLCXLWIHQRAIOK-SNAWJCMRSA-N. The full InChI is InChI=1S/C4H6N2O/c1-4(5-2)6-3-7/h1-2H3/b5-4+.
What are the key properties of N-methylethanimidoyl isocyanate?
N-methylethanimidoyl isocyanate has a molecular weight of 98.10 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylethanimidoyl isocyanate is sourced from PubChem (CID 173494275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).