N-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C14H17Br2NO — CID 107868168

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCCC(CBr)(CBr)NC(=O)C1Cc2ccccc21
InChIInChI=1S/C14H17Br2NO/c1-2-14(8-15,9-16)17-13(18)12-7-10-5-3-4-6-11(10)12/h3-6,12H,2,7-9H2,1H3,(H,17,18)
InChIKeyHJBJTLDWHFENEU-UHFFFAOYSA-N
MW375.10 g/mol
LogP3.38
Rot. Bonds5

About N-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 107868168) has the molecular formula C14H17Br2NO and a molecular weight of 375.10 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID107868168
Molecular FormulaC14H17Br2NO
Molecular Weight375.10 g/mol
Exact Mass372.97
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCCC(CBr)(CBr)NC(=O)C1Cc2ccccc21
InChIInChI=1S/C14H17Br2NO/c1-2-14(8-15,9-16)17-13(18)12-7-10-5-3-4-6-11(10)12/h3-6,12H,2,7-9H2,1H3,(H,17,18)
InChIKeyHJBJTLDWHFENEU-UHFFFAOYSA-N
XLogP3.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.10
LogP ≤ 53.38
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-amino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide;hydrochloride
CID 119524742
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
N-(2-ethylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 115648847
N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 77136004
N-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113246017
N-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114177782
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-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 107156553
2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid
CID 79792733
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 107868168) is N-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CCC(CBr)(CBr)NC(=O)C1Cc2ccccc21.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is HJBJTLDWHFENEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO/c1-2-14(8-15,9-16)17-13(18)12-7-10-5-3-4-6-11(10)12/h3-6,12H,2,7-9H2,1H3,(H,17,18).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 375.10 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 107868168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).