1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide

C12H15BrN2O2 — CID 69115002

IUPAC1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide
SMILESCC1=[N+](C)c2ccc([N+](=O)[O-])cc2C1(C)C.[Br-]
InChIInChI=1S/C12H15N2O2.BrH/c1-8-12(2,3)10-7-9(14(15)16)5-6-11(10)13(8)4;/h5-7H,1-4H3;1H/q+1;/p-1
InChIKeyYEOWUWAEADLSFK-UHFFFAOYSA-M
MW299.17 g/mol
LogP-0.38
Rot. Bonds1

About 1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide

1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide (PubChem CID 69115002) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide.

Molecular Properties

Compound Name1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide
PubChem CID69115002
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide
SMILESCC1=[N+](C)c2ccc([N+](=O)[O-])cc2C1(C)C.[Br-]
InChIInChI=1S/C12H15N2O2.BrH/c1-8-12(2,3)10-7-9(14(15)16)5-6-11(10)13(8)4;/h5-7H,1-4H3;1H/q+1;/p-1
InChIKeyYEOWUWAEADLSFK-UHFFFAOYSA-M
XLogP-0.38
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,2,3,3-tetramethyl-6-nitroindol-1-ium
CID 32641137
5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium
CID 22600713
5-bromo-1,2,3,3-tetramethylindol-1-ium iodide
CID 15476030
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
CID 6235558
5-methoxy-1,2,3,3-tetramethylindol-1-ium chloride
CID 69114880
1,2,3,3-tetramethylindol-1-ium chloride
CID 12524874
N,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium
CID 160572178
N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine
CID 59920075
tetrakis(fluoro(dioxido)borane);octakis(1,2,3,3-tetramethylindol-1-ium)
CID 173139340
2,3,3-trimethyl-6-nitroindole
CID 20553389
1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 69071675
hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine
CID 57354092

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide?
The IUPAC name of 1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide (CID 69115002) is 1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide.
What is the SMILES notation for 1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide?
The canonical SMILES for 1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide is CC1=[N+](C)c2ccc([N+](=O)[O-])cc2C1(C)C.[Br-].
What is the InChIKey of 1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide?
The InChIKey is YEOWUWAEADLSFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N2O2.BrH/c1-8-12(2,3)10-7-9(14(15)16)5-6-11(10)13(8)4;/h5-7H,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide?
1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide has a molecular weight of 299.17 g/mol, XLogP of -0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide is sourced from PubChem (CID 69115002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).