2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid

C7H7Cl2NO2 — CID 18475326

IUPAC2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid
SMILESCC1(C(C#N)C(=O)O)CC1(Cl)Cl
InChIInChI=1S/C7H7Cl2NO2/c1-6(3-7(6,8)9)4(2-10)5(11)12/h4H,3H2,1H3,(H,11,12)
InChIKeyKWUKOHUYXUKBFN-UHFFFAOYSA-N
MW208.04 g/mol
LogP1.79
Rot. Bonds2

About 2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid

2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid (PubChem CID 18475326) has the molecular formula C7H7Cl2NO2 and a molecular weight of 208.04 g/mol. Its IUPAC name is 2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid.

Molecular Properties

Compound Name2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid
PubChem CID18475326
Molecular FormulaC7H7Cl2NO2
Molecular Weight208.04 g/mol
Exact Mass206.99
IUPAC Name2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid
SMILESCC1(C(C#N)C(=O)O)CC1(Cl)Cl
InChIInChI=1S/C7H7Cl2NO2/c1-6(3-7(6,8)9)4(2-10)5(11)12/h4H,3H2,1H3,(H,11,12)
InChIKeyKWUKOHUYXUKBFN-UHFFFAOYSA-N
XLogP1.79
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.04
LogP ≤ 51.79
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-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid?
The IUPAC name of 2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid (CID 18475326) is 2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid.
What is the SMILES notation for 2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid?
The canonical SMILES for 2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid is CC1(C(C#N)C(=O)O)CC1(Cl)Cl.
What is the InChIKey of 2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid?
The InChIKey is KWUKOHUYXUKBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2NO2/c1-6(3-7(6,8)9)4(2-10)5(11)12/h4H,3H2,1H3,(H,11,12).
What are the key properties of 2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid?
2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid has a molecular weight of 208.04 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid is sourced from PubChem (CID 18475326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).