4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane

C10H15NO2 — CID 166099780

IUPAC4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane
SMILESCC.N#CC12CCC(C(=O)O)(C1)C2
InChIInChI=1S/C8H9NO2.C2H6/c9-5-7-1-2-8(3-7,4-7)6(10)11;1-2/h1-4H2,(H,10,11);1-2H3
InChIKeyQKAUZIIIAKIHLZ-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.18
Rot. Bonds1

About 4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane

4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane (PubChem CID 166099780) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane.

Molecular Properties

Compound Name4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane
PubChem CID166099780
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane
SMILESCC.N#CC12CCC(C(=O)O)(C1)C2
InChIInChI=1S/C8H9NO2.C2H6/c9-5-7-1-2-8(3-7,4-7)6(10)11;1-2/h1-4H2,(H,10,11);1-2H3
InChIKeyQKAUZIIIAKIHLZ-UHFFFAOYSA-N
XLogP2.18
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-aminobicyclo[2.2.1]heptane-1-carboxylic acid
CID 45084820
1-cyano-2,2-difluorocyclopropane-1-carboxylic acid
CID 45084701
1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid
CID 4179634
3-cyano-N-(3-methylbutan-2-yl)bicyclo[1.1.1]pentane-1-carboxamide
CID 167136227
3-acetyladamantane-1-carbonitrile
CID 15744497
1-cyanocyclopropane-1-carboxylic acid;hydrochloride
CID 67848921
4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid
CID 146565108
3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile
CID 164765484
2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid
CID 14318178
7-acetyladamantane-1,3,5-tricarboxylic acid
CID 18323311
2-cyanospiro[3.6]decane-2-carboxylic acid
CID 65007970
1-acetyl-3-cyanopyrrolidine-3-carboxylic acid
CID 130812774

Frequently Asked Questions

What is the IUPAC name of 4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane?
The IUPAC name of 4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane (CID 166099780) is 4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane.
What is the SMILES notation for 4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane?
The canonical SMILES for 4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane is CC.N#CC12CCC(C(=O)O)(C1)C2.
What is the InChIKey of 4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane?
The InChIKey is QKAUZIIIAKIHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C2H6/c9-5-7-1-2-8(3-7,4-7)6(10)11;1-2/h1-4H2,(H,10,11);1-2H3.
What are the key properties of 4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane?
4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane has a molecular weight of 181.23 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane is sourced from PubChem (CID 166099780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).