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

C15H20BrNO — CID 114177782

IUPACN-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(C)C(CCBr)NC(=O)C1Cc2ccccc21
InChIInChI=1S/C15H20BrNO/c1-10(2)14(7-8-16)17-15(18)13-9-11-5-3-4-6-12(11)13/h3-6,10,13-14H,7-9H2,1-2H3,(H,17,18)
InChIKeyDBMUKJVMQWZCCZ-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.25
Rot. Bonds5

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

N-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 114177782) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID114177782
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC NameN-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(C)C(CCBr)NC(=O)C1Cc2ccccc21
InChIInChI=1S/C15H20BrNO/c1-10(2)14(7-8-16)17-15(18)13-9-11-5-3-4-6-12(11)13/h3-6,10,13-14H,7-9H2,1-2H3,(H,17,18)
InChIKeyDBMUKJVMQWZCCZ-UHFFFAOYSA-N
XLogP3.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-4-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106355224
4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid
CID 66394930
2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid
CID 66396862
N-(4-hydroxypentan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113376584
(2S)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-methylpentanoic acid
CID 66396477
N-(1-chloro-4-methylpentan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113272455
N-[(2R)-2-hydroxypropyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 83032513
N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114296152
N-(2-amino-3-methylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397119
N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114301657
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 79245874
N-[1-(3-bromophenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64856477

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 114177782) is N-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CC(C)C(CCBr)NC(=O)C1Cc2ccccc21.
What is the InChIKey of N-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is DBMUKJVMQWZCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-10(2)14(7-8-16)17-15(18)13-9-11-5-3-4-6-12(11)13/h3-6,10,13-14H,7-9H2,1-2H3,(H,17,18).
What are the key properties of N-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 310.24 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 114177782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).