1-ethyl-5-iodo-5-methylazepin-2-imine

C9H13IN2 — CID 139543801

IUPAC1-ethyl-5-iodo-5-methylazepin-2-imine
SMILES[H]/N=C1\C=CC(C)(I)C=CN1CC
InChIInChI=1S/C9H13IN2/c1-3-12-7-6-9(2,10)5-4-8(12)11/h4-7,11H,3H2,1-2H3/b11-8+
InChIKeyBOMNHMRWCYLMRC-DHZHZOJOSA-N
MW276.12 g/mol
LogP2.56
Rot. Bonds1

About 1-ethyl-5-iodo-5-methylazepin-2-imine

1-ethyl-5-iodo-5-methylazepin-2-imine (PubChem CID 139543801) has the molecular formula C9H13IN2 and a molecular weight of 276.12 g/mol. Its IUPAC name is 1-ethyl-5-iodo-5-methylazepin-2-imine.

Molecular Properties

Compound Name1-ethyl-5-iodo-5-methylazepin-2-imine
PubChem CID139543801
Molecular FormulaC9H13IN2
Molecular Weight276.12 g/mol
Exact Mass276.01
IUPAC Name1-ethyl-5-iodo-5-methylazepin-2-imine
SMILES[H]/N=C1\C=CC(C)(I)C=CN1CC
InChIInChI=1S/C9H13IN2/c1-3-12-7-6-9(2,10)5-4-8(12)11/h4-7,11H,3H2,1-2H3/b11-8+
InChIKeyBOMNHMRWCYLMRC-DHZHZOJOSA-N
XLogP2.56
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-iodo-5-methylazepin-2-imine?
The IUPAC name of 1-ethyl-5-iodo-5-methylazepin-2-imine (CID 139543801) is 1-ethyl-5-iodo-5-methylazepin-2-imine.
What is the SMILES notation for 1-ethyl-5-iodo-5-methylazepin-2-imine?
The canonical SMILES for 1-ethyl-5-iodo-5-methylazepin-2-imine is [H]/N=C1\C=CC(C)(I)C=CN1CC.
What is the InChIKey of 1-ethyl-5-iodo-5-methylazepin-2-imine?
The InChIKey is BOMNHMRWCYLMRC-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H13IN2/c1-3-12-7-6-9(2,10)5-4-8(12)11/h4-7,11H,3H2,1-2H3/b11-8+.
What are the key properties of 1-ethyl-5-iodo-5-methylazepin-2-imine?
1-ethyl-5-iodo-5-methylazepin-2-imine has a molecular weight of 276.12 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-iodo-5-methylazepin-2-imine is sourced from PubChem (CID 139543801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).