1-cyanocycloheptane-1-carboxylic acid

C9H13NO2 — CID 28942318

IUPAC1-cyanocycloheptane-1-carboxylic acid
SMILESN#CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C9H13NO2/c10-7-9(8(11)12)5-3-1-2-4-6-9/h1-6H2,(H,11,12)
InChIKeyIRFRTFODGBBZBU-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.94
Rot. Bonds1

About 1-cyanocycloheptane-1-carboxylic acid

1-cyanocycloheptane-1-carboxylic acid (PubChem CID 28942318) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-cyanocycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-cyanocycloheptane-1-carboxylic acid
PubChem CID28942318
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-cyanocycloheptane-1-carboxylic acid
SMILESN#CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C9H13NO2/c10-7-9(8(11)12)5-3-1-2-4-6-9/h1-6H2,(H,11,12)
InChIKeyIRFRTFODGBBZBU-UHFFFAOYSA-N
XLogP1.94
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyanocycloheptane-1-carboxylic acid?
The IUPAC name of 1-cyanocycloheptane-1-carboxylic acid (CID 28942318) is 1-cyanocycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-cyanocycloheptane-1-carboxylic acid?
The canonical SMILES for 1-cyanocycloheptane-1-carboxylic acid is N#CC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-cyanocycloheptane-1-carboxylic acid?
The InChIKey is IRFRTFODGBBZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c10-7-9(8(11)12)5-3-1-2-4-6-9/h1-6H2,(H,11,12).
What are the key properties of 1-cyanocycloheptane-1-carboxylic acid?
1-cyanocycloheptane-1-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanocycloheptane-1-carboxylic acid is sourced from PubChem (CID 28942318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).