3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one

C14H13BrN2O — CID 103961790

IUPAC3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one
SMILESNc1cn(CC2Cc3ccccc32)cc(Br)c1=O
InChIInChI=1S/C14H13BrN2O/c15-12-7-17(8-13(16)14(12)18)6-10-5-9-3-1-2-4-11(9)10/h1-4,7-8,10H,5-6,16H2
InChIKeyGJNLDSCBJICRBY-UHFFFAOYSA-N
MW305.18 g/mol
LogP2.53
Rot. Bonds2

About 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one

3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one (PubChem CID 103961790) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one.

Molecular Properties

Compound Name3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one
PubChem CID103961790
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one
SMILESNc1cn(CC2Cc3ccccc32)cc(Br)c1=O
InChIInChI=1S/C14H13BrN2O/c15-12-7-17(8-13(16)14(12)18)6-10-5-9-3-1-2-4-11(9)10/h1-4,7-8,10H,5-6,16H2
InChIKeyGJNLDSCBJICRBY-UHFFFAOYSA-N
XLogP2.53
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-5-bromo-1-(2-phenylethyl)pyridin-4-one
CID 113359293
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylimidazol-2-amine
CID 106575971
1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
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3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one
CID 116622648
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylbenzimidazol-2-one
CID 116621220
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-iodo-4-methylpyridin-2-one
CID 79784821
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one
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1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide
CID 81342287
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole
CID 66395267
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine
CID 66418101
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
CID 66419895

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one?
The IUPAC name of 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one (CID 103961790) is 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one.
What is the SMILES notation for 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one?
The canonical SMILES for 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one is Nc1cn(CC2Cc3ccccc32)cc(Br)c1=O.
What is the InChIKey of 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one?
The InChIKey is GJNLDSCBJICRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c15-12-7-17(8-13(16)14(12)18)6-10-5-9-3-1-2-4-11(9)10/h1-4,7-8,10H,5-6,16H2.
What are the key properties of 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one?
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one has a molecular weight of 305.18 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one is sourced from PubChem (CID 103961790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).