2-chloro-N-(2-cyanoethyl)-N-methylpropanamide

C7H11ClN2O — CID 43176454

IUPAC2-chloro-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCC(Cl)C(=O)N(C)CCC#N
InChIInChI=1S/C7H11ClN2O/c1-6(8)7(11)10(2)5-3-4-9/h6H,3,5H2,1-2H3
InChIKeyIZJYJBNDKNZMPQ-UHFFFAOYSA-N
MW174.63 g/mol
LogP0.99
Rot. Bonds3

About 2-chloro-N-(2-cyanoethyl)-N-methylpropanamide

2-chloro-N-(2-cyanoethyl)-N-methylpropanamide (PubChem CID 43176454) has the molecular formula C7H11ClN2O and a molecular weight of 174.63 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-N-methylpropanamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-N-methylpropanamide
PubChem CID43176454
Molecular FormulaC7H11ClN2O
Molecular Weight174.63 g/mol
Exact Mass174.06
IUPAC Name2-chloro-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCC(Cl)C(=O)N(C)CCC#N
InChIInChI=1S/C7H11ClN2O/c1-6(8)7(11)10(2)5-3-4-9/h6H,3,5H2,1-2H3
InChIKeyIZJYJBNDKNZMPQ-UHFFFAOYSA-N
XLogP0.99
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Propanamide, 2-chloro-N,N-diethyl-
CID 41046
2-chloro-N,N-bis(2-cyanoethyl)acetamide
CID 2386163
N-butyl-2-chloro-N-methylacetamide
CID 18936900
2-Chloro-N-ethyl-N-propylacetamide
CID 13344564
2-chloro-N-(2-cyanoethyl)-N-ethylacetamide
CID 54592479
2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 129452914
2-chloro-N-(2-cyanoethyl)-N-(2,2-difluoroethyl)acetamide
CID 129453039
2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide
CID 166334702
2-chloro-N-(2-cyanoethyl)-N-methylacetamide
CID 2386041
(S)-N,N-Diethyl-2-chloropropionamide
CID 13318791
(R)-N,N-Diethyl-2-chloropropionamide
CID 13318792
1-(N-ethylacetamido)-2-chloro-propane
CID 13674868

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-methylpropanamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-methylpropanamide (CID 43176454) is 2-chloro-N-(2-cyanoethyl)-N-methylpropanamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-N-methylpropanamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-N-methylpropanamide is CC(Cl)C(=O)N(C)CCC#N.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-N-methylpropanamide?
The InChIKey is IZJYJBNDKNZMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O/c1-6(8)7(11)10(2)5-3-4-9/h6H,3,5H2,1-2H3.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-N-methylpropanamide?
2-chloro-N-(2-cyanoethyl)-N-methylpropanamide has a molecular weight of 174.63 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanoethyl)-N-methylpropanamide is sourced from PubChem (CID 43176454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).