(6,6-dimethyl-7,8,9,10-tetrahydro-4H-pyrazino[1,2-a]azepin-8-yl)-methylidene-λ3-iodane

C12H19IN2 — CID 143872716

IUPAC(6,6-dimethyl-7,8,9,10-tetrahydro-4H-pyrazino[1,2-a]azepin-8-yl)-methylidene-λ3-iodane
SMILESC=IC1CCC2=CN=CCN2C(C)(C)C1
InChIInChI=1S/C12H19IN2/c1-12(2)8-10(13-3)4-5-11-9-14-6-7-15(11)12/h6,9-10H,3-5,7-8H2,1-2H3
InChIKeyWOHABNQCTIIJME-UHFFFAOYSA-N
MW318.20 g/mol
LogP2.95
Rot. Bonds1

About (6,6-dimethyl-7,8,9,10-tetrahydro-4H-pyrazino[1,2-a]azepin-8-yl)-methylidene-λ3-iodane

(6,6-dimethyl-7,8,9,10-tetrahydro-4H-pyrazino[1,2-a]azepin-8-yl)-methylidene-λ3-iodane (PubChem CID 143872716) has the molecular formula C12H19IN2 and a molecular weight of 318.20 g/mol. Its IUPAC name is (6,6-dimethyl-7,8,9,10-tetrahydro-4H-pyrazino[1,2-a]azepin-8-yl)-methylidene-λ3-iodane.

Molecular Properties

Compound Name(6,6-dimethyl-7,8,9,10-tetrahydro-4H-pyrazino[1,2-a]azepin-8-yl)-methylidene-λ3-iodane
PubChem CID143872716
Molecular FormulaC12H19IN2
Molecular Weight318.20 g/mol
Exact Mass318.06
IUPAC Name(6,6-dimethyl-7,8,9,10-tetrahydro-4H-pyrazino[1,2-a]azepin-8-yl)-methylidene-λ3-iodane
SMILESC=IC1CCC2=CN=CCN2C(C)(C)C1
InChIInChI=1S/C12H19IN2/c1-12(2)8-10(13-3)4-5-11-9-14-6-7-15(11)12/h6,9-10H,3-5,7-8H2,1-2H3
InChIKeyWOHABNQCTIIJME-UHFFFAOYSA-N
XLogP2.95
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-7,8,9,10-tetrahydro-4H-pyrazino[1,2-a]azepin-8-yl)-methylidene-λ3-iodane?
The IUPAC name of (6,6-dimethyl-7,8,9,10-tetrahydro-4H-pyrazino[1,2-a]azepin-8-yl)-methylidene-λ3-iodane (CID 143872716) is (6,6-dimethyl-7,8,9,10-tetrahydro-4H-pyrazino[1,2-a]azepin-8-yl)-methylidene-λ3-iodane.
What is the SMILES notation for (6,6-dimethyl-7,8,9,10-tetrahydro-4H-pyrazino[1,2-a]azepin-8-yl)-methylidene-λ3-iodane?
The canonical SMILES for (6,6-dimethyl-7,8,9,10-tetrahydro-4H-pyrazino[1,2-a]azepin-8-yl)-methylidene-λ3-iodane is C=IC1CCC2=CN=CCN2C(C)(C)C1.
What is the InChIKey of (6,6-dimethyl-7,8,9,10-tetrahydro-4H-pyrazino[1,2-a]azepin-8-yl)-methylidene-λ3-iodane?
The InChIKey is WOHABNQCTIIJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2/c1-12(2)8-10(13-3)4-5-11-9-14-6-7-15(11)12/h6,9-10H,3-5,7-8H2,1-2H3.
What are the key properties of (6,6-dimethyl-7,8,9,10-tetrahydro-4H-pyrazino[1,2-a]azepin-8-yl)-methylidene-λ3-iodane?
(6,6-dimethyl-7,8,9,10-tetrahydro-4H-pyrazino[1,2-a]azepin-8-yl)-methylidene-λ3-iodane has a molecular weight of 318.20 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-7,8,9,10-tetrahydro-4H-pyrazino[1,2-a]azepin-8-yl)-methylidene-λ3-iodane is sourced from PubChem (CID 143872716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).