1-(4-bromobutyl)-2-ethenyl-3-methyl-4H-cyclohepta[b]pyrrole

C16H20BrN — CID 142874527

IUPAC1-(4-bromobutyl)-2-ethenyl-3-methyl-4H-cyclohepta[b]pyrrole
SMILESC=Cc1c(C)c2c(n1CCCCBr)C=CC=CC2
InChIInChI=1S/C16H20BrN/c1-3-15-13(2)14-9-5-4-6-10-16(14)18(15)12-8-7-11-17/h3-6,10H,1,7-9,11-12H2,2H3
InChIKeyIESLLIPRUYNPTF-UHFFFAOYSA-N
MW306.25 g/mol
LogP4.74
Rot. Bonds5

About 1-(4-bromobutyl)-2-ethenyl-3-methyl-4H-cyclohepta[b]pyrrole

1-(4-bromobutyl)-2-ethenyl-3-methyl-4H-cyclohepta[b]pyrrole (PubChem CID 142874527) has the molecular formula C16H20BrN and a molecular weight of 306.25 g/mol. Its IUPAC name is 1-(4-bromobutyl)-2-ethenyl-3-methyl-4H-cyclohepta[b]pyrrole.

Molecular Properties

Compound Name1-(4-bromobutyl)-2-ethenyl-3-methyl-4H-cyclohepta[b]pyrrole
PubChem CID142874527
Molecular FormulaC16H20BrN
Molecular Weight306.25 g/mol
Exact Mass305.08
IUPAC Name1-(4-bromobutyl)-2-ethenyl-3-methyl-4H-cyclohepta[b]pyrrole
SMILESC=Cc1c(C)c2c(n1CCCCBr)C=CC=CC2
InChIInChI=1S/C16H20BrN/c1-3-15-13(2)14-9-5-4-6-10-16(14)18(15)12-8-7-11-17/h3-6,10H,1,7-9,11-12H2,2H3
InChIKeyIESLLIPRUYNPTF-UHFFFAOYSA-N
XLogP4.74
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-2-ethenyl-3-methyl-4H-cyclohepta[b]pyrrole?
The IUPAC name of 1-(4-bromobutyl)-2-ethenyl-3-methyl-4H-cyclohepta[b]pyrrole (CID 142874527) is 1-(4-bromobutyl)-2-ethenyl-3-methyl-4H-cyclohepta[b]pyrrole.
What is the SMILES notation for 1-(4-bromobutyl)-2-ethenyl-3-methyl-4H-cyclohepta[b]pyrrole?
The canonical SMILES for 1-(4-bromobutyl)-2-ethenyl-3-methyl-4H-cyclohepta[b]pyrrole is C=Cc1c(C)c2c(n1CCCCBr)C=CC=CC2.
What is the InChIKey of 1-(4-bromobutyl)-2-ethenyl-3-methyl-4H-cyclohepta[b]pyrrole?
The InChIKey is IESLLIPRUYNPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN/c1-3-15-13(2)14-9-5-4-6-10-16(14)18(15)12-8-7-11-17/h3-6,10H,1,7-9,11-12H2,2H3.
What are the key properties of 1-(4-bromobutyl)-2-ethenyl-3-methyl-4H-cyclohepta[b]pyrrole?
1-(4-bromobutyl)-2-ethenyl-3-methyl-4H-cyclohepta[b]pyrrole has a molecular weight of 306.25 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-2-ethenyl-3-methyl-4H-cyclohepta[b]pyrrole is sourced from PubChem (CID 142874527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).