2-cyano-3-(2,2-dichloro-1-methylcyclopropyl)butanoic acid

C9H11Cl2NO2 — CID 18475328

IUPAC2-cyano-3-(2,2-dichloro-1-methylcyclopropyl)butanoic acid
SMILESCC(C(C#N)C(=O)O)C1(C)CC1(Cl)Cl
InChIInChI=1S/C9H11Cl2NO2/c1-5(6(3-12)7(13)14)8(2)4-9(8,10)11/h5-6H,4H2,1-2H3,(H,13,14)
InChIKeyFVYYENIYDBNFFB-UHFFFAOYSA-N
MW236.10 g/mol
LogP2.43
Rot. Bonds3

About 2-cyano-3-(2,2-dichloro-1-methylcyclopropyl)butanoic acid

2-cyano-3-(2,2-dichloro-1-methylcyclopropyl)butanoic acid (PubChem CID 18475328) has the molecular formula C9H11Cl2NO2 and a molecular weight of 236.10 g/mol. Its IUPAC name is 2-cyano-3-(2,2-dichloro-1-methylcyclopropyl)butanoic acid.

Molecular Properties

Compound Name2-cyano-3-(2,2-dichloro-1-methylcyclopropyl)butanoic acid
PubChem CID18475328
Molecular FormulaC9H11Cl2NO2
Molecular Weight236.10 g/mol
Exact Mass235.02
IUPAC Name2-cyano-3-(2,2-dichloro-1-methylcyclopropyl)butanoic acid
SMILESCC(C(C#N)C(=O)O)C1(C)CC1(Cl)Cl
InChIInChI=1S/C9H11Cl2NO2/c1-5(6(3-12)7(13)14)8(2)4-9(8,10)11/h5-6H,4H2,1-2H3,(H,13,14)
InChIKeyFVYYENIYDBNFFB-UHFFFAOYSA-N
XLogP2.43
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 52.43
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-cyano-3-(2,2-dichloro-1-methylcyclopropyl)butanoic acid?
The IUPAC name of 2-cyano-3-(2,2-dichloro-1-methylcyclopropyl)butanoic acid (CID 18475328) is 2-cyano-3-(2,2-dichloro-1-methylcyclopropyl)butanoic acid.
What is the SMILES notation for 2-cyano-3-(2,2-dichloro-1-methylcyclopropyl)butanoic acid?
The canonical SMILES for 2-cyano-3-(2,2-dichloro-1-methylcyclopropyl)butanoic acid is CC(C(C#N)C(=O)O)C1(C)CC1(Cl)Cl.
What is the InChIKey of 2-cyano-3-(2,2-dichloro-1-methylcyclopropyl)butanoic acid?
The InChIKey is FVYYENIYDBNFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NO2/c1-5(6(3-12)7(13)14)8(2)4-9(8,10)11/h5-6H,4H2,1-2H3,(H,13,14).
What are the key properties of 2-cyano-3-(2,2-dichloro-1-methylcyclopropyl)butanoic acid?
2-cyano-3-(2,2-dichloro-1-methylcyclopropyl)butanoic acid has a molecular weight of 236.10 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,2-dichloro-1-methylcyclopropyl)butanoic acid is sourced from PubChem (CID 18475328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).