1,2,3,3-tetramethyl-6-nitroindol-1-ium

C12H15N2O2+ — CID 32641137

IUPAC1,2,3,3-tetramethyl-6-nitroindol-1-ium
SMILESCC1=[N+](C)c2cc([N+](=O)[O-])ccc2C1(C)C
InChIInChI=1S/C12H15N2O2/c1-8-12(2,3)10-6-5-9(14(15)16)7-11(10)13(8)4/h5-7H,1-4H3/q+1
InChIKeyICTQBBPHBDUKQK-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.62
Rot. Bonds1

About 1,2,3,3-tetramethyl-6-nitroindol-1-ium

1,2,3,3-tetramethyl-6-nitroindol-1-ium (PubChem CID 32641137) has the molecular formula C12H15N2O2+ and a molecular weight of 219.26 g/mol. Its IUPAC name is 1,2,3,3-tetramethyl-6-nitroindol-1-ium.

Molecular Properties

Compound Name1,2,3,3-tetramethyl-6-nitroindol-1-ium
PubChem CID32641137
Molecular FormulaC12H15N2O2+
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name1,2,3,3-tetramethyl-6-nitroindol-1-ium
SMILESCC1=[N+](C)c2cc([N+](=O)[O-])ccc2C1(C)C
InChIInChI=1S/C12H15N2O2/c1-8-12(2,3)10-6-5-9(14(15)16)7-11(10)13(8)4/h5-7H,1-4H3/q+1
InChIKeyICTQBBPHBDUKQK-UHFFFAOYSA-N
XLogP2.62
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.62
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-5-nitroindol-1-ium bromide
CID 69115002
5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium
CID 22600713
1,2,3,3-tetramethylindol-1-ium chloride
CID 12524874
2,3,3-trimethyl-6-nitroindole
CID 20553389
1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 69071675
tetrakis(fluoro(dioxido)borane);octakis(1,2,3,3-tetramethylindol-1-ium)
CID 173139340
2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide
CID 15529752
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
5-bromo-1,2,3,3-tetramethylindol-1-ium iodide
CID 15476030
1,8,15,22-tetramethyl-4,5,11,12,18-pentanitrohexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16(21),17,19-nonaene
CID 132566625
2-methyl-5-nitro-1H-indene
CID 160884843
N,N-dihydroxy-2-methyl-5-nitroaniline
CID 87329382

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3-tetramethyl-6-nitroindol-1-ium?
The IUPAC name of 1,2,3,3-tetramethyl-6-nitroindol-1-ium (CID 32641137) is 1,2,3,3-tetramethyl-6-nitroindol-1-ium.
What is the SMILES notation for 1,2,3,3-tetramethyl-6-nitroindol-1-ium?
The canonical SMILES for 1,2,3,3-tetramethyl-6-nitroindol-1-ium is CC1=[N+](C)c2cc([N+](=O)[O-])ccc2C1(C)C.
What is the InChIKey of 1,2,3,3-tetramethyl-6-nitroindol-1-ium?
The InChIKey is ICTQBBPHBDUKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O2/c1-8-12(2,3)10-6-5-9(14(15)16)7-11(10)13(8)4/h5-7H,1-4H3/q+1.
What are the key properties of 1,2,3,3-tetramethyl-6-nitroindol-1-ium?
1,2,3,3-tetramethyl-6-nitroindol-1-ium has a molecular weight of 219.26 g/mol, XLogP of 2.62, 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-6-nitroindol-1-ium is sourced from PubChem (CID 32641137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).