(3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone

C16H16BrN3O — CID 63776735

IUPAC(3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Br)c(N)c2)c2ccccc21
InChIInChI=1S/C16H16BrN3O/c1-19-8-9-20(15-5-3-2-4-14(15)19)16(21)11-6-7-12(17)13(18)10-11/h2-7,10H,8-9,18H2,1H3
InChIKeyFSJMZUBXGLLTQX-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.13
Rot. Bonds1

About (3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone

(3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone (PubChem CID 63776735) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is (3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
PubChem CID63776735
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name(3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Br)c(N)c2)c2ccccc21
InChIInChI=1S/C16H16BrN3O/c1-19-8-9-20(15-5-3-2-4-14(15)19)16(21)11-6-7-12(17)13(18)10-11/h2-7,10H,8-9,18H2,1H3
InChIKeyFSJMZUBXGLLTQX-UHFFFAOYSA-N
XLogP3.13
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
The IUPAC name of (3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone (CID 63776735) is (3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone.
What is the SMILES notation for (3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
The canonical SMILES for (3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone is CN1CCN(C(=O)c2ccc(Br)c(N)c2)c2ccccc21.
What is the InChIKey of (3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
The InChIKey is FSJMZUBXGLLTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-19-8-9-20(15-5-3-2-4-14(15)19)16(21)11-6-7-12(17)13(18)10-11/h2-7,10H,8-9,18H2,1H3.
What are the key properties of (3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
(3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone has a molecular weight of 346.23 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone is sourced from PubChem (CID 63776735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).