2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide

C33H23Br2Cl2N9O6 — CID 158086563

IUPAC2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide
SMILESCc1nc2cc(Br)ccc2nc1NCC(=O)c1c(Cl)cccc1[N+](=O)[O-].Cc1nc2ccc(Br)cc2nc1NNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H12BrClN4O3.C16H11BrClN5O3/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;1-8-15(20-12-7-9(17)5-6-11(12)19-8)21-22-16(24)14-10(18)3-2-4-13(14)23(25)26/h2-7H,8H2,1H3,(H,20,22);2-7H,1H3,(H,20,21)(H,22,24)
InChIKeyFNOWXPDYHJSKLJ-UHFFFAOYSA-N
MW872.32 g/mol
LogP8.58
Rot. Bonds9

About 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide

2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide (PubChem CID 158086563) has the molecular formula C33H23Br2Cl2N9O6 and a molecular weight of 872.32 g/mol. Its IUPAC name is 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide.

Molecular Properties

Compound Name2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide
PubChem CID158086563
Molecular FormulaC33H23Br2Cl2N9O6
Molecular Weight872.32 g/mol
Exact Mass868.95
IUPAC Name2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide
SMILESCc1nc2cc(Br)ccc2nc1NCC(=O)c1c(Cl)cccc1[N+](=O)[O-].Cc1nc2ccc(Br)cc2nc1NNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H12BrClN4O3.C16H11BrClN5O3/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;1-8-15(20-12-7-9(17)5-6-11(12)19-8)21-22-16(24)14-10(18)3-2-4-13(14)23(25)26/h2-7H,8H2,1H3,(H,20,22);2-7H,1H3,(H,20,21)(H,22,24)
InChIKeyFNOWXPDYHJSKLJ-UHFFFAOYSA-N
XLogP8.58
TPSA208.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.32
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide with MolForge

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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;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide?
The IUPAC name of 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide (CID 158086563) is 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide.
What is the SMILES notation for 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide?
The canonical SMILES for 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide is Cc1nc2cc(Br)ccc2nc1NCC(=O)c1c(Cl)cccc1[N+](=O)[O-].Cc1nc2ccc(Br)cc2nc1NNC(=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;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide?
The InChIKey is FNOWXPDYHJSKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN4O3.C16H11BrClN5O3/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;1-8-15(20-12-7-9(17)5-6-11(12)19-8)21-22-16(24)14-10(18)3-2-4-13(14)23(25)26/h2-7H,8H2,1H3,(H,20,22);2-7H,1H3,(H,20,21)(H,22,24).
What are the key properties of 2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide?
2-[(6-bromo-3-methylquinoxalin-2-yl)amino]-1-(2-chloro-6-nitrophenyl)ethanone;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide has a molecular weight of 872.32 g/mol, XLogP of 8.58, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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;N'-(7-bromo-3-methylquinoxalin-2-yl)-2-chloro-6-nitrobenzohydrazide is sourced from PubChem (CID 158086563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).