N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C16H22BrNO — CID 107156553

IUPACN-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(C)(C)CC(Br)CNC(=O)C1Cc2ccccc21
InChIInChI=1S/C16H22BrNO/c1-16(2,3)9-12(17)10-18-15(19)14-8-11-6-4-5-7-13(11)14/h4-7,12,14H,8-10H2,1-3H3,(H,18,19)
InChIKeyGATNWAKIPCYYFU-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.64
Rot. Bonds4

About N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 107156553) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID107156553
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(C)(C)CC(Br)CNC(=O)C1Cc2ccccc21
InChIInChI=1S/C16H22BrNO/c1-16(2,3)9-12(17)10-18-15(19)14-8-11-6-4-5-7-13(11)14/h4-7,12,14H,8-10H2,1-3H3,(H,18,19)
InChIKeyGATNWAKIPCYYFU-UHFFFAOYSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide with MolForge

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Related Compounds

N-[(2R)-2-hydroxypropyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 83032513
N-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 107156608
N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114296152
N-(2-ethylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 115648847
N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395346
N-(2-amino-3-methylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397119
N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395688
N-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113246017
N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 104593752
N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114301657
2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid
CID 115429431
N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396131

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 107156553) is N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CC(C)(C)CC(Br)CNC(=O)C1Cc2ccccc21.
What is the InChIKey of N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is GATNWAKIPCYYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-16(2,3)9-12(17)10-18-15(19)14-8-11-6-4-5-7-13(11)14/h4-7,12,14H,8-10H2,1-3H3,(H,18,19).
What are the key properties of N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 324.26 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 107156553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).