trimethyl-[2-(4-nitrophenyl)prop-2-enyl]azanium iodide

C12H17IN2O2 — CID 15294225

IUPACtrimethyl-[2-(4-nitrophenyl)prop-2-enyl]azanium iodide
SMILESC=C(C[N+](C)(C)C)c1ccc([N+](=O)[O-])cc1.[I-]
InChIInChI=1S/C12H17N2O2.HI/c1-10(9-14(2,3)4)11-5-7-12(8-6-11)13(15)16;/h5-8H,1,9H2,2-4H3;1H/q+1;/p-1
InChIKeyMXUSYUBUAGMEDJ-UHFFFAOYSA-M
MW348.18 g/mol
LogP-0.68
Rot. Bonds4

About trimethyl-[2-(4-nitrophenyl)prop-2-enyl]azanium iodide

trimethyl-[2-(4-nitrophenyl)prop-2-enyl]azanium iodide (PubChem CID 15294225) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is trimethyl-[2-(4-nitrophenyl)prop-2-enyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-(4-nitrophenyl)prop-2-enyl]azanium iodide
PubChem CID15294225
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Nametrimethyl-[2-(4-nitrophenyl)prop-2-enyl]azanium iodide
SMILESC=C(C[N+](C)(C)C)c1ccc([N+](=O)[O-])cc1.[I-]
InChIInChI=1S/C12H17N2O2.HI/c1-10(9-14(2,3)4)11-5-7-12(8-6-11)13(15)16;/h5-8H,1,9H2,2-4H3;1H/q+1;/p-1
InChIKeyMXUSYUBUAGMEDJ-UHFFFAOYSA-M
XLogP-0.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 5-0.68
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(4-nitrophenyl)prop-2-enyl]azanium iodide?
The IUPAC name of trimethyl-[2-(4-nitrophenyl)prop-2-enyl]azanium iodide (CID 15294225) is trimethyl-[2-(4-nitrophenyl)prop-2-enyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-(4-nitrophenyl)prop-2-enyl]azanium iodide?
The canonical SMILES for trimethyl-[2-(4-nitrophenyl)prop-2-enyl]azanium iodide is C=C(C[N+](C)(C)C)c1ccc([N+](=O)[O-])cc1.[I-].
What is the InChIKey of trimethyl-[2-(4-nitrophenyl)prop-2-enyl]azanium iodide?
The InChIKey is MXUSYUBUAGMEDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N2O2.HI/c1-10(9-14(2,3)4)11-5-7-12(8-6-11)13(15)16;/h5-8H,1,9H2,2-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-(4-nitrophenyl)prop-2-enyl]azanium iodide?
trimethyl-[2-(4-nitrophenyl)prop-2-enyl]azanium iodide has a molecular weight of 348.18 g/mol, XLogP of -0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(4-nitrophenyl)prop-2-enyl]azanium iodide is sourced from PubChem (CID 15294225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).