4-iodo-1-methyl-2,3,4,7-tetrahydroazepine

C7H12IN — CID 163557855

IUPAC4-iodo-1-methyl-2,3,4,7-tetrahydroazepine
SMILESCN1CC=CC(I)CC1
InChIInChI=1S/C7H12IN/c1-9-5-2-3-7(8)4-6-9/h2-3,7H,4-6H2,1H3
InChIKeyFOQLMXCWNJNWPK-UHFFFAOYSA-N
MW237.08 g/mol
LogP1.68
Rot. Bonds

About 4-iodo-1-methyl-2,3,4,7-tetrahydroazepine

4-iodo-1-methyl-2,3,4,7-tetrahydroazepine (PubChem CID 163557855) has the molecular formula C7H12IN and a molecular weight of 237.08 g/mol. Its IUPAC name is 4-iodo-1-methyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name4-iodo-1-methyl-2,3,4,7-tetrahydroazepine
PubChem CID163557855
Molecular FormulaC7H12IN
Molecular Weight237.08 g/mol
Exact Mass237.00
IUPAC Name4-iodo-1-methyl-2,3,4,7-tetrahydroazepine
SMILESCN1CC=CC(I)CC1
InChIInChI=1S/C7H12IN/c1-9-5-2-3-7(8)4-6-9/h2-3,7H,4-6H2,1H3
InChIKeyFOQLMXCWNJNWPK-UHFFFAOYSA-N
XLogP1.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-1-methyl-2,3,4,7-tetrahydroazepine
CID 169145456
4-iodo-1-methylpiperidin-3-ol
CID 134434558
N-iodo-N,1-dimethylpiperidin-4-amine
CID 134413074
3-(4-iodophenyl)-1-methyl-3,6-dihydro-2H-pyridine
CID 155085416
1-methyl-2,7-dihydroazepine
CID 89372779
methane;1-methyl-4-(1-methylpiperidin-4-yl)piperidine
CID 158947160
2-iodo-1-methylazetidine
CID 90368179
(4R)-1,4,5-trimethylazepane
CID 89169089
(3S)-3-fluoro-4-iodo-1-methylpiperidine
CID 167016263
1-methyl-3,6-dihydro-2H-pyridine;1-methylpyridin-1-ium
CID 161207687
1-azabicyclo[3.2.0]hept-3-ene
CID 148854275
2,6-dimethyl-3,6-dihydrooxazine
CID 12580560

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 4-iodo-1-methyl-2,3,4,7-tetrahydroazepine (CID 163557855) is 4-iodo-1-methyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 4-iodo-1-methyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 4-iodo-1-methyl-2,3,4,7-tetrahydroazepine is CN1CC=CC(I)CC1.
What is the InChIKey of 4-iodo-1-methyl-2,3,4,7-tetrahydroazepine?
The InChIKey is FOQLMXCWNJNWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12IN/c1-9-5-2-3-7(8)4-6-9/h2-3,7H,4-6H2,1H3.
What are the key properties of 4-iodo-1-methyl-2,3,4,7-tetrahydroazepine?
4-iodo-1-methyl-2,3,4,7-tetrahydroazepine has a molecular weight of 237.08 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 163557855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).