3-chloro-3-methylazepine

C7H8ClN — CID 143815872

IUPAC3-chloro-3-methylazepine
SMILESCC1(Cl)C=CC=CN=C1
InChIInChI=1S/C7H8ClN/c1-7(8)4-2-3-5-9-6-7/h2-6H,1H3
InChIKeyIWRKERGZUAZRFT-UHFFFAOYSA-N
MW141.60 g/mol
LogP2.14
Rot. Bonds

About 3-chloro-3-methylazepine

3-chloro-3-methylazepine (PubChem CID 143815872) has the molecular formula C7H8ClN and a molecular weight of 141.60 g/mol. Its IUPAC name is 3-chloro-3-methylazepine.

Molecular Properties

Compound Name3-chloro-3-methylazepine
PubChem CID143815872
Molecular FormulaC7H8ClN
Molecular Weight141.60 g/mol
Exact Mass141.03
IUPAC Name3-chloro-3-methylazepine
SMILESCC1(Cl)C=CC=CN=C1
InChIInChI=1S/C7H8ClN/c1-7(8)4-2-3-5-9-6-7/h2-6H,1H3
InChIKeyIWRKERGZUAZRFT-UHFFFAOYSA-N
XLogP2.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.60
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-methylazepine?
The IUPAC name of 3-chloro-3-methylazepine (CID 143815872) is 3-chloro-3-methylazepine.
What is the SMILES notation for 3-chloro-3-methylazepine?
The canonical SMILES for 3-chloro-3-methylazepine is CC1(Cl)C=CC=CN=C1.
What is the InChIKey of 3-chloro-3-methylazepine?
The InChIKey is IWRKERGZUAZRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN/c1-7(8)4-2-3-5-9-6-7/h2-6H,1H3.
What are the key properties of 3-chloro-3-methylazepine?
3-chloro-3-methylazepine has a molecular weight of 141.60 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-methylazepine is sourced from PubChem (CID 143815872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).