3-bromo-7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one

C12H5BrN4O5 — CID 2306342

IUPAC3-bromo-7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one
SMILESO=c1c2cc(Br)cnc2[nH]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc12
InChIInChI=1S/C12H5BrN4O5/c13-5-1-8-11(18)7-2-6(16(19)20)3-9(17(21)22)10(7)15-12(8)14-4-5/h1-4H,(H,14,15,18)
InChIKeyDHRHRTKSPSBZNM-UHFFFAOYSA-N
MW365.10 g/mol
LogP2.66
Rot. Bonds2

About 3-bromo-7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one

3-bromo-7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one (PubChem CID 2306342) has the molecular formula C12H5BrN4O5 and a molecular weight of 365.10 g/mol. Its IUPAC name is 3-bromo-7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one.

Molecular Properties

Compound Name3-bromo-7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one
PubChem CID2306342
Molecular FormulaC12H5BrN4O5
Molecular Weight365.10 g/mol
Exact Mass363.94
IUPAC Name3-bromo-7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one
SMILESO=c1c2cc(Br)cnc2[nH]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc12
InChIInChI=1S/C12H5BrN4O5/c13-5-1-8-11(18)7-2-6(16(19)20)3-9(17(21)22)10(7)15-12(8)14-4-5/h1-4H,(H,14,15,18)
InChIKeyDHRHRTKSPSBZNM-UHFFFAOYSA-N
XLogP2.66
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.10
LogP ≤ 52.66
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one
CID 2835701
5-bromo-3-nitropyridine-2-carbonitrile
CID 2769698
5-bromo-2-methylpyridine;2,4,6-trinitrophenol
CID 122359895
5-bromo-3-chloro-2-(2,6-dichloro-4-nitrophenoxy)pyridine
CID 103583685
6-bromo-8-nitro-1H-quinolin-2-one
CID 155551929
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
5-bromo-3-nitro-2-(4-nitrophenoxy)pyridine
CID 61372882
5-bromo-7-nitro-3-nitroso-1H-indol-2-ol
CID 135546519
5-bromo-3-nitro-2-(4-nitropyrazol-1-yl)pyridine
CID 61373410
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one?
The IUPAC name of 3-bromo-7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one (CID 2306342) is 3-bromo-7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one.
What is the SMILES notation for 3-bromo-7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one?
The canonical SMILES for 3-bromo-7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one is O=c1c2cc(Br)cnc2[nH]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc12.
What is the InChIKey of 3-bromo-7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one?
The InChIKey is DHRHRTKSPSBZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrN4O5/c13-5-1-8-11(18)7-2-6(16(19)20)3-9(17(21)22)10(7)15-12(8)14-4-5/h1-4H,(H,14,15,18).
What are the key properties of 3-bromo-7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one?
3-bromo-7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one has a molecular weight of 365.10 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one is sourced from PubChem (CID 2306342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).