3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole

C16H21N — CID 145436625

IUPAC3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole
SMILESC/C=C/C1=NC2=CC=CC(C)(C)C=C2C1(C)C
InChIInChI=1S/C16H21N/c1-6-8-14-16(4,5)12-11-15(2,3)10-7-9-13(12)17-14/h6-11H,1-5H3/b8-6+
InChIKeySPVWIRBUENQVOH-SOFGYWHQSA-N
MW227.35 g/mol
LogP4.45
Rot. Bonds1

About 3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole

3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole (PubChem CID 145436625) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole
PubChem CID145436625
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole
SMILESC/C=C/C1=NC2=CC=CC(C)(C)C=C2C1(C)C
InChIInChI=1S/C16H21N/c1-6-8-14-16(4,5)12-11-15(2,3)10-7-9-13(12)17-14/h6-11H,1-5H3/b8-6+
InChIKeySPVWIRBUENQVOH-SOFGYWHQSA-N
XLogP4.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole?
The IUPAC name of 3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole (CID 145436625) is 3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole.
What is the SMILES notation for 3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole?
The canonical SMILES for 3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole is C/C=C/C1=NC2=CC=CC(C)(C)C=C2C1(C)C.
What is the InChIKey of 3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole?
The InChIKey is SPVWIRBUENQVOH-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H21N/c1-6-8-14-16(4,5)12-11-15(2,3)10-7-9-13(12)17-14/h6-11H,1-5H3/b8-6+.
What are the key properties of 3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole?
3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole has a molecular weight of 227.35 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole is sourced from PubChem (CID 145436625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).