2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone

C17H12BrClN4O3 — CID 158086564

IUPAC2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone
SMILESCc1nc2cc(Br)ccc2nc1NCC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H12BrClN4O3/c1-9-17(22-12-6-5-10(18)7-13(12)21-9)20-8-15(24)16-11(19)3-2-4-14(16)23(25)26/h2-7H,8H2,1H3,(H,20,22)
InChIKeyUBWHNEGZVXMRIV-UHFFFAOYSA-N
MW435.67 g/mol
LogP4.56
Rot. Bonds5

About 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone

2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone (PubChem CID 158086564) has the molecular formula C17H12BrClN4O3 and a molecular weight of 435.67 g/mol. Its IUPAC name is 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone
PubChem CID158086564
Molecular FormulaC17H12BrClN4O3
Molecular Weight435.67 g/mol
Exact Mass433.98
IUPAC Name2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone
SMILESCc1nc2cc(Br)ccc2nc1NCC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H12BrClN4O3/c1-9-17(22-12-6-5-10(18)7-13(12)21-9)20-8-15(24)16-11(19)3-2-4-14(16)23(25)26/h2-7H,8H2,1H3,(H,20,22)
InChIKeyUBWHNEGZVXMRIV-UHFFFAOYSA-N
XLogP4.56
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.67
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone?
The IUPAC name of 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone (CID 158086564) is 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone?
The canonical SMILES for 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone is Cc1nc2cc(Br)ccc2nc1NCC(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone?
The InChIKey is UBWHNEGZVXMRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN4O3/c1-9-17(22-12-6-5-10(18)7-13(12)21-9)20-8-15(24)16-11(19)3-2-4-14(16)23(25)26/h2-7H,8H2,1H3,(H,20,22).
What are the key properties of 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone?
2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone has a molecular weight of 435.67 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone is sourced from PubChem (CID 158086564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).