2-chloro-N-(1-cyano-2,2-dimethylpropyl)propanamide

C9H15ClN2O — CID 130611558

IUPAC2-chloro-N-(1-cyano-2,2-dimethylpropyl)propanamide
SMILESCC(Cl)C(=O)NC(C#N)C(C)(C)C
InChIInChI=1S/C9H15ClN2O/c1-6(10)8(13)12-7(5-11)9(2,3)4/h6-7H,1-4H3,(H,12,13)
InChIKeyCBDGNBZXDDUSJR-UHFFFAOYSA-N
MW202.68 g/mol
LogP1.67
Rot. Bonds2

About 2-chloro-N-(1-cyano-2,2-dimethylpropyl)propanamide

2-chloro-N-(1-cyano-2,2-dimethylpropyl)propanamide (PubChem CID 130611558) has the molecular formula C9H15ClN2O and a molecular weight of 202.68 g/mol. Its IUPAC name is 2-chloro-N-(1-cyano-2,2-dimethylpropyl)propanamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyano-2,2-dimethylpropyl)propanamide
PubChem CID130611558
Molecular FormulaC9H15ClN2O
Molecular Weight202.68 g/mol
Exact Mass202.09
IUPAC Name2-chloro-N-(1-cyano-2,2-dimethylpropyl)propanamide
SMILESCC(Cl)C(=O)NC(C#N)C(C)(C)C
InChIInChI=1S/C9H15ClN2O/c1-6(10)8(13)12-7(5-11)9(2,3)4/h6-7H,1-4H3,(H,12,13)
InChIKeyCBDGNBZXDDUSJR-UHFFFAOYSA-N
XLogP1.67
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1-cyano-2,2-dimethylpropyl)propanamide?
The IUPAC name of 2-chloro-N-(1-cyano-2,2-dimethylpropyl)propanamide (CID 130611558) is 2-chloro-N-(1-cyano-2,2-dimethylpropyl)propanamide.
What is the SMILES notation for 2-chloro-N-(1-cyano-2,2-dimethylpropyl)propanamide?
The canonical SMILES for 2-chloro-N-(1-cyano-2,2-dimethylpropyl)propanamide is CC(Cl)C(=O)NC(C#N)C(C)(C)C.
What is the InChIKey of 2-chloro-N-(1-cyano-2,2-dimethylpropyl)propanamide?
The InChIKey is CBDGNBZXDDUSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O/c1-6(10)8(13)12-7(5-11)9(2,3)4/h6-7H,1-4H3,(H,12,13).
What are the key properties of 2-chloro-N-(1-cyano-2,2-dimethylpropyl)propanamide?
2-chloro-N-(1-cyano-2,2-dimethylpropyl)propanamide has a molecular weight of 202.68 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyano-2,2-dimethylpropyl)propanamide is sourced from PubChem (CID 130611558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).