2-chloro-N,N-bis(2-cyanoethyl)propanamide

C9H12ClN3O — CID 43243925

IUPAC2-chloro-N,N-bis(2-cyanoethyl)propanamide
SMILESCC(Cl)C(=O)N(CCC#N)CCC#N
InChIInChI=1S/C9H12ClN3O/c1-8(10)9(14)13(6-2-4-11)7-3-5-12/h8H,2-3,6-7H2,1H3
InChIKeyWXABYKPITWXQFB-UHFFFAOYSA-N
MW213.67 g/mol
LogP1.27
Rot. Bonds5

About 2-chloro-N,N-bis(2-cyanoethyl)propanamide

2-chloro-N,N-bis(2-cyanoethyl)propanamide (PubChem CID 43243925) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 2-chloro-N,N-bis(2-cyanoethyl)propanamide.

Molecular Properties

Compound Name2-chloro-N,N-bis(2-cyanoethyl)propanamide
PubChem CID43243925
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name2-chloro-N,N-bis(2-cyanoethyl)propanamide
SMILESCC(Cl)C(=O)N(CCC#N)CCC#N
InChIInChI=1S/C9H12ClN3O/c1-8(10)9(14)13(6-2-4-11)7-3-5-12/h8H,2-3,6-7H2,1H3
InChIKeyWXABYKPITWXQFB-UHFFFAOYSA-N
XLogP1.27
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis(2-cyanoethyl)propanamide?
The IUPAC name of 2-chloro-N,N-bis(2-cyanoethyl)propanamide (CID 43243925) is 2-chloro-N,N-bis(2-cyanoethyl)propanamide.
What is the SMILES notation for 2-chloro-N,N-bis(2-cyanoethyl)propanamide?
The canonical SMILES for 2-chloro-N,N-bis(2-cyanoethyl)propanamide is CC(Cl)C(=O)N(CCC#N)CCC#N.
What is the InChIKey of 2-chloro-N,N-bis(2-cyanoethyl)propanamide?
The InChIKey is WXABYKPITWXQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-8(10)9(14)13(6-2-4-11)7-3-5-12/h8H,2-3,6-7H2,1H3.
What are the key properties of 2-chloro-N,N-bis(2-cyanoethyl)propanamide?
2-chloro-N,N-bis(2-cyanoethyl)propanamide has a molecular weight of 213.67 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(2-cyanoethyl)propanamide is sourced from PubChem (CID 43243925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).