1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid

C9H13NO2 — CID 65016724

IUPAC1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid
SMILESCC(C)C1CC(C#N)(C(=O)O)C1
InChIInChI=1S/C9H13NO2/c1-6(2)7-3-9(4-7,5-10)8(11)12/h6-7H,3-4H2,1-2H3,(H,11,12)
InChIKeyVWWXTECEJIILBO-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.65
Rot. Bonds2

About 1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid

1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid (PubChem CID 65016724) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid
PubChem CID65016724
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid
SMILESCC(C)C1CC(C#N)(C(=O)O)C1
InChIInChI=1S/C9H13NO2/c1-6(2)7-3-9(4-7,5-10)8(11)12/h6-7H,3-4H2,1-2H3,(H,11,12)
InChIKeyVWWXTECEJIILBO-UHFFFAOYSA-N
XLogP1.65
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid (CID 65016724) is 1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid is CC(C)C1CC(C#N)(C(=O)O)C1.
What is the InChIKey of 1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid?
The InChIKey is VWWXTECEJIILBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6(2)7-3-9(4-7,5-10)8(11)12/h6-7H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid?
1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-propan-2-ylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65016724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).