cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C10H13NO3 — CID 13370142

IUPACcis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCO/C(C#N)=C/[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C10H13NO3/c1-10(2)7(8(10)9(12)13)4-6(5-11)14-3/h4,7-8H,1-3H3,(H,12,13)/b6-4+/t7-,8+/m1/s1
InChIKeyPTMRRPLQZCJEBN-SLQBNDFVSA-N
MW195.22 g/mol
LogP1.40
Rot. Bonds3

About cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 13370142) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID13370142
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namecis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCO/C(C#N)=C/[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C10H13NO3/c1-10(2)7(8(10)9(12)13)4-6(5-11)14-3/h4,7-8H,1-3H3,(H,12,13)/b6-4+/t7-,8+/m1/s1
InChIKeyPTMRRPLQZCJEBN-SLQBNDFVSA-N
XLogP1.40
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 13370142) is cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CO/C(C#N)=C/[C@@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is PTMRRPLQZCJEBN-SLQBNDFVSA-N. The full InChI is InChI=1S/C10H13NO3/c1-10(2)7(8(10)9(12)13)4-6(5-11)14-3/h4,7-8H,1-3H3,(H,12,13)/b6-4+/t7-,8+/m1/s1.
What are the key properties of cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 13370142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).