6-heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole

C16H23N — CID 166650839

IUPAC6-heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole
SMILESCCCC(CCC)C1=CCC2=C(C=C1)CC=N2
InChIInChI=1S/C16H23N/c1-3-5-13(6-4-2)14-7-8-15-11-12-17-16(15)10-9-14/h7-9,12-13H,3-6,10-11H2,1-2H3
InChIKeyBPJNTEZGJKFJHG-UHFFFAOYSA-N
MW229.37 g/mol
LogP4.82
Rot. Bonds5

About 6-heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole

6-heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole (PubChem CID 166650839) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 6-heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name6-heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole
PubChem CID166650839
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name6-heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole
SMILESCCCC(CCC)C1=CCC2=C(C=C1)CC=N2
InChIInChI=1S/C16H23N/c1-3-5-13(6-4-2)14-7-8-15-11-12-17-16(15)10-9-14/h7-9,12-13H,3-6,10-11H2,1-2H3
InChIKeyBPJNTEZGJKFJHG-UHFFFAOYSA-N
XLogP4.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole?
The IUPAC name of 6-heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole (CID 166650839) is 6-heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole.
What is the SMILES notation for 6-heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole?
The canonical SMILES for 6-heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole is CCCC(CCC)C1=CCC2=C(C=C1)CC=N2.
What is the InChIKey of 6-heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole?
The InChIKey is BPJNTEZGJKFJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-3-5-13(6-4-2)14-7-8-15-11-12-17-16(15)10-9-14/h7-9,12-13H,3-6,10-11H2,1-2H3.
What are the key properties of 6-heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole?
6-heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole has a molecular weight of 229.37 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole is sourced from PubChem (CID 166650839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).