4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine

C10H13N — CID 90900792

IUPAC4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine
SMILESC1=CCC2N=CCCC2C=C1
InChIInChI=1S/C10H13N/c1-2-5-9-6-4-8-11-10(9)7-3-1/h1-3,5,8-10H,4,6-7H2
InChIKeyYCZGCEQASBRNEW-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.35
Rot. Bonds

About 4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine

4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine (PubChem CID 90900792) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine
PubChem CID90900792
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine
SMILESC1=CCC2N=CCCC2C=C1
InChIInChI=1S/C10H13N/c1-2-5-9-6-4-8-11-10(9)7-3-1/h1-3,5,8-10H,4,6-7H2
InChIKeyYCZGCEQASBRNEW-UHFFFAOYSA-N
XLogP2.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine?
The IUPAC name of 4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine (CID 90900792) is 4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine.
What is the SMILES notation for 4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine?
The canonical SMILES for 4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine is C1=CCC2N=CCCC2C=C1.
What is the InChIKey of 4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine?
The InChIKey is YCZGCEQASBRNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c1-2-5-9-6-4-8-11-10(9)7-3-1/h1-3,5,8-10H,4,6-7H2.
What are the key properties of 4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine?
4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine has a molecular weight of 147.22 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine is sourced from PubChem (CID 90900792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).