8-bromo-6-nitroquinoline;6-nitroquinoline

C18H11BrN4O4 — CID 159832810

IUPAC8-bromo-6-nitroquinoline;6-nitroquinoline
SMILESO=[N+]([O-])c1cc(Br)c2ncccc2c1.O=[N+]([O-])c1ccc2ncccc2c1
InChIInChI=1S/C9H5BrN2O2.C9H6N2O2/c10-8-5-7(12(13)14)4-6-2-1-3-11-9(6)8;12-11(13)8-3-4-9-7(6-8)2-1-5-10-9/h1-5H;1-6H
InChIKeyNNRDGOAXTUAPPU-UHFFFAOYSA-N
MW427.21 g/mol
LogP5.05
Rot. Bonds2

About 8-bromo-6-nitroquinoline;6-nitroquinoline

8-bromo-6-nitroquinoline;6-nitroquinoline (PubChem CID 159832810) has the molecular formula C18H11BrN4O4 and a molecular weight of 427.21 g/mol. Its IUPAC name is 8-bromo-6-nitroquinoline;6-nitroquinoline.

Molecular Properties

Compound Name8-bromo-6-nitroquinoline;6-nitroquinoline
PubChem CID159832810
Molecular FormulaC18H11BrN4O4
Molecular Weight427.21 g/mol
Exact Mass426.00
IUPAC Name8-bromo-6-nitroquinoline;6-nitroquinoline
SMILESO=[N+]([O-])c1cc(Br)c2ncccc2c1.O=[N+]([O-])c1ccc2ncccc2c1
InChIInChI=1S/C9H5BrN2O2.C9H6N2O2/c10-8-5-7(12(13)14)4-6-2-1-3-11-9(6)8;12-11(13)8-3-4-9-7(6-8)2-1-5-10-9/h1-5H;1-6H
InChIKeyNNRDGOAXTUAPPU-UHFFFAOYSA-N
XLogP5.05
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.21
LogP ≤ 55.05
H-Bond Donors ≤ 50
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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Related Compounds

6,8-dinitroquinoline
CID 11106850
formaldehyde;bis(7-nitroquinoline)
CID 174420238
8-bromo-2-chloro-6-nitroquinoline
CID 170331788
6-[(5-nitro-2-pyridinyl)oxy]quinoline
CID 47082227
bis(6-bromoquinoline);hydrate
CID 174834691
N-(3-fluoro-5-nitrophenyl)quinolin-6-amine
CID 80751767
4-nitro-N-[(E)-quinolin-6-ylmethylideneamino]aniline
CID 51682498
5-nitro-N-quinolin-6-yl-1-benzofuran-2-carboxamide
CID 936671
ethane;6-nitroquinoxaline
CID 143926485
copper;bis(1,10-phenanthroline);dinitrate;hydrate
CID 15478309
4-nitro-2-(quinolin-8-yliminomethyl)phenolate
CID 2223529
9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid
CID 139707018

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-nitroquinoline;6-nitroquinoline?
The IUPAC name of 8-bromo-6-nitroquinoline;6-nitroquinoline (CID 159832810) is 8-bromo-6-nitroquinoline;6-nitroquinoline.
What is the SMILES notation for 8-bromo-6-nitroquinoline;6-nitroquinoline?
The canonical SMILES for 8-bromo-6-nitroquinoline;6-nitroquinoline is O=[N+]([O-])c1cc(Br)c2ncccc2c1.O=[N+]([O-])c1ccc2ncccc2c1.
What is the InChIKey of 8-bromo-6-nitroquinoline;6-nitroquinoline?
The InChIKey is NNRDGOAXTUAPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O2.C9H6N2O2/c10-8-5-7(12(13)14)4-6-2-1-3-11-9(6)8;12-11(13)8-3-4-9-7(6-8)2-1-5-10-9/h1-5H;1-6H.
What are the key properties of 8-bromo-6-nitroquinoline;6-nitroquinoline?
8-bromo-6-nitroquinoline;6-nitroquinoline has a molecular weight of 427.21 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-nitroquinoline;6-nitroquinoline is sourced from PubChem (CID 159832810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).