4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane

C15H17NO2 — CID 144544733

IUPAC4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane
SMILESCC.O=C(O)c1cc(C2=CC3CC3C=C2)ccn1
InChIInChI=1S/C13H11NO2.C2H6/c15-13(16)12-7-10(3-4-14-12)8-1-2-9-6-11(9)5-8;1-2/h1-5,7,9,11H,6H2,(H,15,16);1-2H3
InChIKeyLMRJMWJUJKVZPB-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.40
Rot. Bonds2

About 4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane

4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane (PubChem CID 144544733) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane.

Molecular Properties

Compound Name4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane
PubChem CID144544733
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane
SMILESCC.O=C(O)c1cc(C2=CC3CC3C=C2)ccn1
InChIInChI=1S/C13H11NO2.C2H6/c15-13(16)12-7-10(3-4-14-12)8-1-2-9-6-11(9)5-8;1-2/h1-5,7,9,11H,6H2,(H,15,16);1-2H3
InChIKeyLMRJMWJUJKVZPB-UHFFFAOYSA-N
XLogP3.40
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane?
The IUPAC name of 4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane (CID 144544733) is 4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane.
What is the SMILES notation for 4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane?
The canonical SMILES for 4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane is CC.O=C(O)c1cc(C2=CC3CC3C=C2)ccn1.
What is the InChIKey of 4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane?
The InChIKey is LMRJMWJUJKVZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2.C2H6/c15-13(16)12-7-10(3-4-14-12)8-1-2-9-6-11(9)5-8;1-2/h1-5,7,9,11H,6H2,(H,15,16);1-2H3.
What are the key properties of 4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane?
4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane has a molecular weight of 243.31 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridine-2-carboxylic acid;ethane is sourced from PubChem (CID 144544733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).