N-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C15H18BrNO — CID 113275363

IUPACN-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(NCC1CCCC1Br)C1Cc2ccccc21
InChIInChI=1S/C15H18BrNO/c16-14-7-3-5-11(14)9-17-15(18)13-8-10-4-1-2-6-12(10)13/h1-2,4,6,11,13-14H,3,5,7-9H2,(H,17,18)
InChIKeyALNKGRIGYRCSAE-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.01
Rot. Bonds3

About N-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 113275363) has the molecular formula C15H18BrNO and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID113275363
Molecular FormulaC15H18BrNO
Molecular Weight308.22 g/mol
Exact Mass307.06
IUPAC NameN-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(NCC1CCCC1Br)C1Cc2ccccc21
InChIInChI=1S/C15H18BrNO/c16-14-7-3-5-11(14)9-17-15(18)13-8-10-4-1-2-6-12(10)13/h1-2,4,6,11,13-14H,3,5,7-9H2,(H,17,18)
InChIKeyALNKGRIGYRCSAE-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 113275363) is N-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is O=C(NCC1CCCC1Br)C1Cc2ccccc21.
What is the InChIKey of N-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is ALNKGRIGYRCSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO/c16-14-7-3-5-11(14)9-17-15(18)13-8-10-4-1-2-6-12(10)13/h1-2,4,6,11,13-14H,3,5,7-9H2,(H,17,18).
What are the key properties of N-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 308.22 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 113275363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).