4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one

C15H14BrN3O — CID 82794081

IUPAC4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one
SMILESNCc1ccc(N2CC(=O)Nc3ccccc32)c(Br)c1
InChIInChI=1S/C15H14BrN3O/c16-11-7-10(8-17)5-6-13(11)19-9-15(20)18-12-3-1-2-4-14(12)19/h1-7H,8-9,17H2,(H,18,20)
InChIKeyYPEZNJVLZCWCOB-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.00
Rot. Bonds2

About 4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one

4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 82794081) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one
PubChem CID82794081
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one
SMILESNCc1ccc(N2CC(=O)Nc3ccccc32)c(Br)c1
InChIInChI=1S/C15H14BrN3O/c16-11-7-10(8-17)5-6-13(11)19-9-15(20)18-12-3-1-2-4-14(12)19/h1-7H,8-9,17H2,(H,18,20)
InChIKeyYPEZNJVLZCWCOB-UHFFFAOYSA-N
XLogP3.00
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one (CID 82794081) is 4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one is NCc1ccc(N2CC(=O)Nc3ccccc32)c(Br)c1.
What is the InChIKey of 4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is YPEZNJVLZCWCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c16-11-7-10(8-17)5-6-13(11)19-9-15(20)18-12-3-1-2-4-14(12)19/h1-7H,8-9,17H2,(H,18,20).
What are the key properties of 4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one?
4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 332.20 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 82794081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).