2,2-dichloro-N-(1-cyanocyclopropyl)butanamide

C8H10Cl2N2O — CID 57037383

IUPAC2,2-dichloro-N-(1-cyanocyclopropyl)butanamide
SMILESCCC(Cl)(Cl)C(=O)NC1(C#N)CC1
InChIInChI=1S/C8H10Cl2N2O/c1-2-8(9,10)6(13)12-7(5-11)3-4-7/h2-4H2,1H3,(H,12,13)
InChIKeyWZZDJLBWSYQATI-UHFFFAOYSA-N
MW221.09 g/mol
LogP1.74
Rot. Bonds3

About 2,2-dichloro-N-(1-cyanocyclopropyl)butanamide

2,2-dichloro-N-(1-cyanocyclopropyl)butanamide (PubChem CID 57037383) has the molecular formula C8H10Cl2N2O and a molecular weight of 221.09 g/mol. Its IUPAC name is 2,2-dichloro-N-(1-cyanocyclopropyl)butanamide.

Molecular Properties

Compound Name2,2-dichloro-N-(1-cyanocyclopropyl)butanamide
PubChem CID57037383
Molecular FormulaC8H10Cl2N2O
Molecular Weight221.09 g/mol
Exact Mass220.02
IUPAC Name2,2-dichloro-N-(1-cyanocyclopropyl)butanamide
SMILESCCC(Cl)(Cl)C(=O)NC1(C#N)CC1
InChIInChI=1S/C8H10Cl2N2O/c1-2-8(9,10)6(13)12-7(5-11)3-4-7/h2-4H2,1H3,(H,12,13)
InChIKeyWZZDJLBWSYQATI-UHFFFAOYSA-N
XLogP1.74
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 51.74
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 2,2-dichloro-N-(1-cyanocyclopropyl)butanamide?
The IUPAC name of 2,2-dichloro-N-(1-cyanocyclopropyl)butanamide (CID 57037383) is 2,2-dichloro-N-(1-cyanocyclopropyl)butanamide.
What is the SMILES notation for 2,2-dichloro-N-(1-cyanocyclopropyl)butanamide?
The canonical SMILES for 2,2-dichloro-N-(1-cyanocyclopropyl)butanamide is CCC(Cl)(Cl)C(=O)NC1(C#N)CC1.
What is the InChIKey of 2,2-dichloro-N-(1-cyanocyclopropyl)butanamide?
The InChIKey is WZZDJLBWSYQATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2N2O/c1-2-8(9,10)6(13)12-7(5-11)3-4-7/h2-4H2,1H3,(H,12,13).
What are the key properties of 2,2-dichloro-N-(1-cyanocyclopropyl)butanamide?
2,2-dichloro-N-(1-cyanocyclopropyl)butanamide has a molecular weight of 221.09 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-(1-cyanocyclopropyl)butanamide is sourced from PubChem (CID 57037383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).