3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C9H10INO2 — CID 89251926

IUPAC3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C(\I)C#N)C1C(=O)O
InChIInChI=1S/C9H10INO2/c1-9(2)6(3-5(10)4-11)7(9)8(12)13/h3,6-7H,1-2H3,(H,12,13)/b5-3-
InChIKeyOPQGLRONAWBVJQ-HYXAFXHYSA-N
MW291.09 g/mol
LogP2.19
Rot. Bonds2

About 3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 89251926) has the molecular formula C9H10INO2 and a molecular weight of 291.09 g/mol. Its IUPAC name is 3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID89251926
Molecular FormulaC9H10INO2
Molecular Weight291.09 g/mol
Exact Mass290.98
IUPAC Name3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C(\I)C#N)C1C(=O)O
InChIInChI=1S/C9H10INO2/c1-9(2)6(3-5(10)4-11)7(9)8(12)13/h3,6-7H,1-2H3,(H,12,13)/b5-3-
InChIKeyOPQGLRONAWBVJQ-HYXAFXHYSA-N
XLogP2.19
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 89251926) is 3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(/C=C(\I)C#N)C1C(=O)O.
What is the InChIKey of 3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is OPQGLRONAWBVJQ-HYXAFXHYSA-N. The full InChI is InChI=1S/C9H10INO2/c1-9(2)6(3-5(10)4-11)7(9)8(12)13/h3,6-7H,1-2H3,(H,12,13)/b5-3-.
What are the key properties of 3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 291.09 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 89251926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).