3-(cyclohexa-2,4-dien-1-ylmethyl)pyridine

C12H13N — CID 140989889

IUPAC3-(cyclohexa-2,4-dien-1-ylmethyl)pyridine
SMILESC1=CCC(Cc2cccnc2)C=C1
InChIInChI=1S/C12H13N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-5,7-8,10-11H,6,9H2
InChIKeyQKSBFOHOWZJFJQ-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.76
Rot. Bonds2

About 3-(cyclohexa-2,4-dien-1-ylmethyl)pyridine

3-(cyclohexa-2,4-dien-1-ylmethyl)pyridine (PubChem CID 140989889) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-(cyclohexa-2,4-dien-1-ylmethyl)pyridine.

Molecular Properties

Compound Name3-(cyclohexa-2,4-dien-1-ylmethyl)pyridine
PubChem CID140989889
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name3-(cyclohexa-2,4-dien-1-ylmethyl)pyridine
SMILESC1=CCC(Cc2cccnc2)C=C1
InChIInChI=1S/C12H13N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-5,7-8,10-11H,6,9H2
InChIKeyQKSBFOHOWZJFJQ-UHFFFAOYSA-N
XLogP2.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-2,4-dien-1-ylmethyl)pyridine?
The IUPAC name of 3-(cyclohexa-2,4-dien-1-ylmethyl)pyridine (CID 140989889) is 3-(cyclohexa-2,4-dien-1-ylmethyl)pyridine.
What is the SMILES notation for 3-(cyclohexa-2,4-dien-1-ylmethyl)pyridine?
The canonical SMILES for 3-(cyclohexa-2,4-dien-1-ylmethyl)pyridine is C1=CCC(Cc2cccnc2)C=C1.
What is the InChIKey of 3-(cyclohexa-2,4-dien-1-ylmethyl)pyridine?
The InChIKey is QKSBFOHOWZJFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-5,7-8,10-11H,6,9H2.
What are the key properties of 3-(cyclohexa-2,4-dien-1-ylmethyl)pyridine?
3-(cyclohexa-2,4-dien-1-ylmethyl)pyridine has a molecular weight of 171.24 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-2,4-dien-1-ylmethyl)pyridine is sourced from PubChem (CID 140989889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).