3-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydro-2H-pyrrole

C13H17N — CID 143124578

IUPAC3-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydro-2H-pyrrole
SMILESCC1=CC=C(C2=NCC(C)C2)C=CC1
InChIInChI=1S/C13H17N/c1-10-4-3-5-12(7-6-10)13-8-11(2)9-14-13/h3,5-7,11H,4,8-9H2,1-2H3
InChIKeyZKFWJHIKWKCJHJ-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.30
Rot. Bonds1

About 3-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydro-2H-pyrrole

3-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydro-2H-pyrrole (PubChem CID 143124578) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name3-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydro-2H-pyrrole
PubChem CID143124578
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydro-2H-pyrrole
SMILESCC1=CC=C(C2=NCC(C)C2)C=CC1
InChIInChI=1S/C13H17N/c1-10-4-3-5-12(7-6-10)13-8-11(2)9-14-13/h3,5-7,11H,4,8-9H2,1-2H3
InChIKeyZKFWJHIKWKCJHJ-UHFFFAOYSA-N
XLogP3.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 3-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydro-2H-pyrrole (CID 143124578) is 3-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 3-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 3-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydro-2H-pyrrole is CC1=CC=C(C2=NCC(C)C2)C=CC1.
What is the InChIKey of 3-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydro-2H-pyrrole?
The InChIKey is ZKFWJHIKWKCJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-10-4-3-5-12(7-6-10)13-8-11(2)9-14-13/h3,5-7,11H,4,8-9H2,1-2H3.
What are the key properties of 3-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydro-2H-pyrrole?
3-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydro-2H-pyrrole has a molecular weight of 187.29 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 143124578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).