N-(2-cyanoethyl)-N-methylcarbamoyl chloride

C5H7ClN2O — CID 54246845

IUPACN-(2-cyanoethyl)-N-methylcarbamoyl chloride
SMILESCN(CCC#N)C(=O)Cl
InChIInChI=1S/C5H7ClN2O/c1-8(5(6)9)4-2-3-7/h2,4H2,1H3
InChIKeyQTWAPOBZRHVFAY-UHFFFAOYSA-N
MW146.58 g/mol
LogP1.19
Rot. Bonds2

About N-(2-cyanoethyl)-N-methylcarbamoyl chloride

N-(2-cyanoethyl)-N-methylcarbamoyl chloride (PubChem CID 54246845) has the molecular formula C5H7ClN2O and a molecular weight of 146.58 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methylcarbamoyl chloride.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methylcarbamoyl chloride
PubChem CID54246845
Molecular FormulaC5H7ClN2O
Molecular Weight146.58 g/mol
Exact Mass146.02
IUPAC NameN-(2-cyanoethyl)-N-methylcarbamoyl chloride
SMILESCN(CCC#N)C(=O)Cl
InChIInChI=1S/C5H7ClN2O/c1-8(5(6)9)4-2-3-7/h2,4H2,1H3
InChIKeyQTWAPOBZRHVFAY-UHFFFAOYSA-N
XLogP1.19
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.58
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
N-(2-cyanoethyl)-N-methylpropanamide
CID 21036687
2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid
CID 43135817
2-amino-N-(2-cyanoethyl)-N,2-dimethylpropanamide
CID 61265573
3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821162
N-(2-cyanoethyl)-3-methoxy-N-methylpropanamide
CID 43289311
N-(2-cyanoethyl)-3-[2-(dimethylamino)ethyl-methylamino]-N-methylpropanamide
CID 55228110
3-amino-N-(2-cyanoethyl)-N-methylcyclopentane-1-carboxamide
CID 66033059
2-(1-adamantyl)-N-(2-cyanoethyl)-N-methylacetamide
CID 78909540
N-(2-cyanoethyl)-2-[1-cyanopropan-2-yl(methyl)amino]-N-methylacetamide
CID 55219777
N-(2-cyanoethyl)-3,5-dihydroxy-N-methylbenzamide
CID 103892231
2-amino-N-(2-cyanoethyl)-N-methylbutanediamide
CID 60848278

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methylcarbamoyl chloride?
The IUPAC name of N-(2-cyanoethyl)-N-methylcarbamoyl chloride (CID 54246845) is N-(2-cyanoethyl)-N-methylcarbamoyl chloride.
What is the SMILES notation for N-(2-cyanoethyl)-N-methylcarbamoyl chloride?
The canonical SMILES for N-(2-cyanoethyl)-N-methylcarbamoyl chloride is CN(CCC#N)C(=O)Cl.
What is the InChIKey of N-(2-cyanoethyl)-N-methylcarbamoyl chloride?
The InChIKey is QTWAPOBZRHVFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2O/c1-8(5(6)9)4-2-3-7/h2,4H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-methylcarbamoyl chloride?
N-(2-cyanoethyl)-N-methylcarbamoyl chloride has a molecular weight of 146.58 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methylcarbamoyl chloride is sourced from PubChem (CID 54246845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).