3-(3-bromophenyl)-1,6-dihydroquinoxalin-6-ylium-2-one

C14H8BrN2O+ — CID 123446867

IUPAC3-(3-bromophenyl)-1,6-dihydroquinoxalin-6-ylium-2-one
SMILESO=c1[nH]c2c(nc1-c1cccc(Br)c1)C=[C+]C=C2
InChIInChI=1S/C14H7BrN2O/c15-10-5-3-4-9(8-10)13-14(18)17-12-7-2-1-6-11(12)16-13/h2-8H/p+1
InChIKeySLYVLVNTJCUZKI-UHFFFAOYSA-O
MW300.14 g/mol
LogP3.04
Rot. Bonds1

About 3-(3-bromophenyl)-1,6-dihydroquinoxalin-6-ylium-2-one

3-(3-bromophenyl)-1,6-dihydroquinoxalin-6-ylium-2-one (PubChem CID 123446867) has the molecular formula C14H8BrN2O+ and a molecular weight of 300.14 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1,6-dihydroquinoxalin-6-ylium-2-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-1,6-dihydroquinoxalin-6-ylium-2-one
PubChem CID123446867
Molecular FormulaC14H8BrN2O+
Molecular Weight300.14 g/mol
Exact Mass298.98
IUPAC Name3-(3-bromophenyl)-1,6-dihydroquinoxalin-6-ylium-2-one
SMILESO=c1[nH]c2c(nc1-c1cccc(Br)c1)C=[C+]C=C2
InChIInChI=1S/C14H7BrN2O/c15-10-5-3-4-9(8-10)13-14(18)17-12-7-2-1-6-11(12)16-13/h2-8H/p+1
InChIKeySLYVLVNTJCUZKI-UHFFFAOYSA-O
XLogP3.04
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1,6-dihydroquinoxalin-6-ylium-2-one?
The IUPAC name of 3-(3-bromophenyl)-1,6-dihydroquinoxalin-6-ylium-2-one (CID 123446867) is 3-(3-bromophenyl)-1,6-dihydroquinoxalin-6-ylium-2-one.
What is the SMILES notation for 3-(3-bromophenyl)-1,6-dihydroquinoxalin-6-ylium-2-one?
The canonical SMILES for 3-(3-bromophenyl)-1,6-dihydroquinoxalin-6-ylium-2-one is O=c1[nH]c2c(nc1-c1cccc(Br)c1)C=[C+]C=C2.
What is the InChIKey of 3-(3-bromophenyl)-1,6-dihydroquinoxalin-6-ylium-2-one?
The InChIKey is SLYVLVNTJCUZKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H7BrN2O/c15-10-5-3-4-9(8-10)13-14(18)17-12-7-2-1-6-11(12)16-13/h2-8H/p+1.
What are the key properties of 3-(3-bromophenyl)-1,6-dihydroquinoxalin-6-ylium-2-one?
3-(3-bromophenyl)-1,6-dihydroquinoxalin-6-ylium-2-one has a molecular weight of 300.14 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1,6-dihydroquinoxalin-6-ylium-2-one is sourced from PubChem (CID 123446867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).