2-(2-chlorobut-2-enylideneamino)-N-methylacetamide

C7H11ClN2O — CID 123768719

IUPAC2-(2-chlorobut-2-enylideneamino)-N-methylacetamide
SMILESCC=C(Cl)/C=N/CC(=O)NC
InChIInChI=1S/C7H11ClN2O/c1-3-6(8)4-10-5-7(11)9-2/h3-4H,5H2,1-2H3,(H,9,11)/b6-3?,10-4+
InChIKeyCKKVYUORXNFPGG-RLJRUAFSSA-N
MW174.63 g/mol
LogP0.95
Rot. Bonds3

About 2-(2-chlorobut-2-enylideneamino)-N-methylacetamide

2-(2-chlorobut-2-enylideneamino)-N-methylacetamide (PubChem CID 123768719) has the molecular formula C7H11ClN2O and a molecular weight of 174.63 g/mol. Its IUPAC name is 2-(2-chlorobut-2-enylideneamino)-N-methylacetamide.

Molecular Properties

Compound Name2-(2-chlorobut-2-enylideneamino)-N-methylacetamide
PubChem CID123768719
Molecular FormulaC7H11ClN2O
Molecular Weight174.63 g/mol
Exact Mass174.06
IUPAC Name2-(2-chlorobut-2-enylideneamino)-N-methylacetamide
SMILESCC=C(Cl)/C=N/CC(=O)NC
InChIInChI=1S/C7H11ClN2O/c1-3-6(8)4-10-5-7(11)9-2/h3-4H,5H2,1-2H3,(H,9,11)/b6-3?,10-4+
InChIKeyCKKVYUORXNFPGG-RLJRUAFSSA-N
XLogP0.95
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylpropylideneamino)-N-methylacetamide
CID 86129333
N-methyl-2-(methylideneamino)acetamide
CID 90245823
(E,3E)-4-chloro-3-(1-hydroxyethylidene)-N-methylhex-4-enamide
CID 143067401
N-methyl-2-(methylamino)acetamide
CID 2463138
2-chloro-N-methylbut-2-en-1-imine
CID 123152056
2-(ethenylideneamino)-N-methylacetamide
CID 123838173
4-hydroxyimino-N-methyl-3-oxobutanamide
CID 173398159
N-methylbut-3-enamide
CID 13113546
N-methyl-2-(sulfanylamino)acetamide
CID 122659165
N,N'-dimethylheptanediamide
CID 15166696
(Z)-[(E)-2-chlorobut-2-enylidene]hydrazine
CID 155129219
N-methyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 144980882

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorobut-2-enylideneamino)-N-methylacetamide?
The IUPAC name of 2-(2-chlorobut-2-enylideneamino)-N-methylacetamide (CID 123768719) is 2-(2-chlorobut-2-enylideneamino)-N-methylacetamide.
What is the SMILES notation for 2-(2-chlorobut-2-enylideneamino)-N-methylacetamide?
The canonical SMILES for 2-(2-chlorobut-2-enylideneamino)-N-methylacetamide is CC=C(Cl)/C=N/CC(=O)NC.
What is the InChIKey of 2-(2-chlorobut-2-enylideneamino)-N-methylacetamide?
The InChIKey is CKKVYUORXNFPGG-RLJRUAFSSA-N. The full InChI is InChI=1S/C7H11ClN2O/c1-3-6(8)4-10-5-7(11)9-2/h3-4H,5H2,1-2H3,(H,9,11)/b6-3?,10-4+.
What are the key properties of 2-(2-chlorobut-2-enylideneamino)-N-methylacetamide?
2-(2-chlorobut-2-enylideneamino)-N-methylacetamide has a molecular weight of 174.63 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorobut-2-enylideneamino)-N-methylacetamide is sourced from PubChem (CID 123768719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).