magnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide

C19H23Br2ClF3MgN3O3 — CID 170750245

IUPACmagnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide
SMILESC=C(Cl)/[C-]=C/C.CC.CC.O=Cc1c([N+](=O)[O-])cc2c(c(F)nn2CC(F)F)c1Br.[Br-].[Mg+2]
InChIInChI=1S/C10H5BrF3N3O3.C5H6Cl.2C2H6.BrH.Mg/c11-9-4(3-18)5(17(19)20)1-6-8(9)10(14)15-16(6)2-7(12)13;1-3-4-5(2)6;2*1-2;;/h1,3,7H,2H2;3H,2H2,1H3;2*1-2H3;1H;/q;-1;;;;+2/p-1
InChIKeyDYBJHNNKFBIVNJ-UHFFFAOYSA-M
MW617.97 g/mol
LogP3.72
Rot. Bonds5

About magnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide

magnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide (PubChem CID 170750245) has the molecular formula C19H23Br2ClF3MgN3O3 and a molecular weight of 617.97 g/mol. Its IUPAC name is magnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide.

Molecular Properties

Compound Namemagnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide
PubChem CID170750245
Molecular FormulaC19H23Br2ClF3MgN3O3
Molecular Weight617.97 g/mol
Exact Mass614.96
IUPAC Namemagnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide
SMILESC=C(Cl)/[C-]=C/C.CC.CC.O=Cc1c([N+](=O)[O-])cc2c(c(F)nn2CC(F)F)c1Br.[Br-].[Mg+2]
InChIInChI=1S/C10H5BrF3N3O3.C5H6Cl.2C2H6.BrH.Mg/c11-9-4(3-18)5(17(19)20)1-6-8(9)10(14)15-16(6)2-7(12)13;1-3-4-5(2)6;2*1-2;;/h1,3,7H,2H2;3H,2H2,1H3;2*1-2H3;1H;/q;-1;;;;+2/p-1
InChIKeyDYBJHNNKFBIVNJ-UHFFFAOYSA-M
XLogP3.72
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.97
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of magnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide?
The IUPAC name of magnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide (CID 170750245) is magnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide.
What is the SMILES notation for magnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide?
The canonical SMILES for magnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide is C=C(Cl)/[C-]=C/C.CC.CC.O=Cc1c([N+](=O)[O-])cc2c(c(F)nn2CC(F)F)c1Br.[Br-].[Mg+2].
What is the InChIKey of magnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide?
The InChIKey is DYBJHNNKFBIVNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H5BrF3N3O3.C5H6Cl.2C2H6.BrH.Mg/c11-9-4(3-18)5(17(19)20)1-6-8(9)10(14)15-16(6)2-7(12)13;1-3-4-5(2)6;2*1-2;;/h1,3,7H,2H2;3H,2H2,1H3;2*1-2H3;1H;/q;-1;;;;+2/p-1.
What are the key properties of magnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide?
magnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide has a molecular weight of 617.97 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide is sourced from PubChem (CID 170750245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).