ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide

C12H16Br2N4O6Tc — CID 57404095

IUPACethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide
SMILESBr.Br.CCO.O=[N+]([O-])c1ccncc1.O=[N+]([O-])c1ccncc1.O=[Tc]
InChIInChI=1S/2C5H4N2O2.C2H6O.2BrH.O.Tc/c2*8-7(9)5-1-3-6-4-2-5;1-2-3;;;;/h2*1-4H;3H,2H2,1H3;2*1H;;
InChIKeyHGZQUTYMLNFSAU-UHFFFAOYSA-N
MW570.09 g/mol
LogP3.01
Rot. Bonds2

About ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide

ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide (PubChem CID 57404095) has the molecular formula C12H16Br2N4O6Tc and a molecular weight of 570.09 g/mol. Its IUPAC name is ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide.

Molecular Properties

Compound Nameethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide
PubChem CID57404095
Molecular FormulaC12H16Br2N4O6Tc
Molecular Weight570.09 g/mol
Exact Mass566.85
IUPAC Nameethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide
SMILESBr.Br.CCO.O=[N+]([O-])c1ccncc1.O=[N+]([O-])c1ccncc1.O=[Tc]
InChIInChI=1S/2C5H4N2O2.C2H6O.2BrH.O.Tc/c2*8-7(9)5-1-3-6-4-2-5;1-2-3;;;;/h2*1-4H;3H,2H2,1H3;2*1H;;
InChIKeyHGZQUTYMLNFSAU-UHFFFAOYSA-N
XLogP3.01
TPSA149.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.09
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitropyridine;hydrate
CID 132647818
ethanol;1-methyl-4-nitrobenzene
CID 91088173
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
sodium;dodecane;4-nitropyridine;sulfuric acid
CID 174884785
N-butyl-N-(4-nitrophenyl)pyridin-4-amine
CID 125493735
1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559
1-[(E)-2-fluorobut-1-enyl]-4-nitrobenzene
CID 44549550
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
1-(4-nitrophenyl)-1-pyridin-4-ylethanamine
CID 67390601
bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine
CID 139194362
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
CID 4745770

Frequently Asked Questions

What is the IUPAC name of ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide?
The IUPAC name of ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide (CID 57404095) is ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide.
What is the SMILES notation for ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide?
The canonical SMILES for ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide is Br.Br.CCO.O=[N+]([O-])c1ccncc1.O=[N+]([O-])c1ccncc1.O=[Tc].
What is the InChIKey of ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide?
The InChIKey is HGZQUTYMLNFSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H4N2O2.C2H6O.2BrH.O.Tc/c2*8-7(9)5-1-3-6-4-2-5;1-2-3;;;;/h2*1-4H;3H,2H2,1H3;2*1H;;.
What are the key properties of ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide?
ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide has a molecular weight of 570.09 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide is sourced from PubChem (CID 57404095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).