2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide

C12H15IN2O2 — CID 15529752

IUPAC2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide
SMILESC[N+]1=Cc2cc([N+](=O)[O-])ccc2C(C)(C)C1.[I-]
InChIInChI=1S/C12H15N2O2.HI/c1-12(2)8-13(3)7-9-6-10(14(15)16)4-5-11(9)12;/h4-7H,8H2,1-3H3;1H/q+1;/p-1
InChIKeyWARAPPOATAAIBQ-UHFFFAOYSA-M
MW346.17 g/mol
LogP-1.05
Rot. Bonds1

About 2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide

2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide (PubChem CID 15529752) has the molecular formula C12H15IN2O2 and a molecular weight of 346.17 g/mol. Its IUPAC name is 2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide.

Molecular Properties

Compound Name2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide
PubChem CID15529752
Molecular FormulaC12H15IN2O2
Molecular Weight346.17 g/mol
Exact Mass346.02
IUPAC Name2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide
SMILESC[N+]1=Cc2cc([N+](=O)[O-])ccc2C(C)(C)C1.[I-]
InChIInChI=1S/C12H15N2O2.HI/c1-12(2)8-13(3)7-9-6-10(14(15)16)4-5-11(9)12;/h4-7H,8H2,1-3H3;1H/q+1;/p-1
InChIKeyWARAPPOATAAIBQ-UHFFFAOYSA-M
XLogP-1.05
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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

2-methyl-5-nitro-1H-indene
CID 160884843
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
CID 13463290
1,2,3,3-tetramethyl-6-nitroindol-1-ium
CID 32641137
3,3-dimethyl-6-nitro-1,2-dihydroinden-1-amine
CID 19365901
4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline
CID 175049936
1-methyl-6-nitro-2H-quinolin-3-ol
CID 175932717
8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 86182345
2-methyl-5-nitro-1,3-dihydroinden-2-ol
CID 58734212
(2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile
CID 25208578
1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide
CID 69115002
2,2,4,4-tetramethyl-6-nitro-3H-chromene
CID 71376201
2,3,3-trimethyl-6-nitroindole
CID 20553389

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide?
The IUPAC name of 2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide (CID 15529752) is 2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide.
What is the SMILES notation for 2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide?
The canonical SMILES for 2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide is C[N+]1=Cc2cc([N+](=O)[O-])ccc2C(C)(C)C1.[I-].
What is the InChIKey of 2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide?
The InChIKey is WARAPPOATAAIBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N2O2.HI/c1-12(2)8-13(3)7-9-6-10(14(15)16)4-5-11(9)12;/h4-7H,8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide?
2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide has a molecular weight of 346.17 g/mol, XLogP of -1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide is sourced from PubChem (CID 15529752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).