5-bromo-1-methylindazole;5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole

C21H16Br2N6O2 — CID 157057515

IUPAC5-bromo-1-methylindazole;5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole
SMILESCn1ncc2cc(-c3ncc(Br)cc3[N+](=O)[O-])ccc21.Cn1ncc2cc(Br)ccc21
InChIInChI=1S/C13H9BrN4O2.C8H7BrN2/c1-17-11-3-2-8(4-9(11)6-16-17)13-12(18(19)20)5-10(14)7-15-13;1-11-8-3-2-7(9)4-6(8)5-10-11/h2-7H,1H3;2-5H,1H3
InChIKeyAAXVXUQDZJPMNK-UHFFFAOYSA-N
MW544.21 g/mol
LogP5.64
Rot. Bonds2

About 5-bromo-1-methylindazole;5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole

5-bromo-1-methylindazole;5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole (PubChem CID 157057515) has the molecular formula C21H16Br2N6O2 and a molecular weight of 544.21 g/mol. Its IUPAC name is 5-bromo-1-methylindazole;5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole.

Molecular Properties

Compound Name5-bromo-1-methylindazole;5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole
PubChem CID157057515
Molecular FormulaC21H16Br2N6O2
Molecular Weight544.21 g/mol
Exact Mass541.97
IUPAC Name5-bromo-1-methylindazole;5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole
SMILESCn1ncc2cc(-c3ncc(Br)cc3[N+](=O)[O-])ccc21.Cn1ncc2cc(Br)ccc21
InChIInChI=1S/C13H9BrN4O2.C8H7BrN2/c1-17-11-3-2-8(4-9(11)6-16-17)13-12(18(19)20)5-10(14)7-15-13;1-11-8-3-2-7(9)4-6(8)5-10-11/h2-7H,1H3;2-5H,1H3
InChIKeyAAXVXUQDZJPMNK-UHFFFAOYSA-N
XLogP5.64
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.21
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

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CID 57414399
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CID 145989079
5-bromo-3-[(5-bromo-1H-indol-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]-1H-indole
CID 145991591
5-(3-Fluoro-4-nitro-2-pyridinyl)-1-methyl-3-(1-methylpyrazol-4-yl)indazole
CID 121271746
4-(5-Bromo-3-nitro-2-pyridinyl)-7-fluoro-1-methylindazole
CID 137448691
1-(6-Fluoro-3-pyridinyl)-7-methyl-3-(2-methylindazol-4-yl)-6-nitroindazole
CID 166054984
6-(1-Benzyl-4-nitropyrazol-3-yl)-1-(2-fluoro-2-methylpropyl)-3-iodopyrazolo[4,3-c]pyridine
CID 176373643
3-(1-Benzyltriazol-4-yl)-6-bromo-9-methylcarbazole
CID 139237547
3-(1-Benzyltriazol-4-yl)-6-bromo-9-ethylcarbazole
CID 139237548
3-(1-Benzyltriazol-4-yl)-6-bromo-9-butylcarbazole
CID 139237549
3-bromo-2-(1-phenetyl)-4-nitro-1H-pyrazol-3-yl)selanyl)pyridine
CID 168338682
3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)-1H-pyrazolo[4,3-c]quinoline
CID 46251471

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methylindazole;5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole?
The IUPAC name of 5-bromo-1-methylindazole;5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole (CID 157057515) is 5-bromo-1-methylindazole;5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole.
What is the SMILES notation for 5-bromo-1-methylindazole;5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole?
The canonical SMILES for 5-bromo-1-methylindazole;5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole is Cn1ncc2cc(-c3ncc(Br)cc3[N+](=O)[O-])ccc21.Cn1ncc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-methylindazole;5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole?
The InChIKey is AAXVXUQDZJPMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O2.C8H7BrN2/c1-17-11-3-2-8(4-9(11)6-16-17)13-12(18(19)20)5-10(14)7-15-13;1-11-8-3-2-7(9)4-6(8)5-10-11/h2-7H,1H3;2-5H,1H3.
What are the key properties of 5-bromo-1-methylindazole;5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole?
5-bromo-1-methylindazole;5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole has a molecular weight of 544.21 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methylindazole;5-(5-bromo-3-nitro-2-pyridinyl)-1-methylindazole is sourced from PubChem (CID 157057515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).