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

C16H14BrNO — CID 64866155

IUPACN-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(NCc1cccc(Br)c1)C1Cc2ccccc21
InChIInChI=1S/C16H14BrNO/c17-13-6-3-4-11(8-13)10-18-16(19)15-9-12-5-1-2-7-14(12)15/h1-8,15H,9-10H2,(H,18,19)
InChIKeyBAMIBZSMIWIMJU-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.41
Rot. Bonds3

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

N-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 64866155) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID64866155
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC NameN-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(NCc1cccc(Br)c1)C1Cc2ccccc21
InChIInChI=1S/C16H14BrNO/c17-13-6-3-4-11(8-13)10-18-16(19)15-9-12-5-1-2-7-14(12)15/h1-8,15H,9-10H2,(H,18,19)
InChIKeyBAMIBZSMIWIMJU-UHFFFAOYSA-N
XLogP3.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394329
N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64891483
(7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 129358444
N-[(3-bromophenyl)methyl]cyclopent-3-ene-1-carboxamide
CID 64767366
N-[(3-bromophenyl)methyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 55576532
N-[1-(3-bromophenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64856477
4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783652
N-[(3-hydroxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 61150664
N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396131
N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydroindole-1-carboxamide
CID 60605582
N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394762
N-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113275363

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 64866155) is N-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is O=C(NCc1cccc(Br)c1)C1Cc2ccccc21.
What is the InChIKey of N-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is BAMIBZSMIWIMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c17-13-6-3-4-11(8-13)10-18-16(19)15-9-12-5-1-2-7-14(12)15/h1-8,15H,9-10H2,(H,18,19).
What are the key properties of N-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 316.20 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 64866155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).