4-chloro-6-methyl-3H-azepine

C7H8ClN — CID 135211540

IUPAC4-chloro-6-methyl-3H-azepine
SMILESCC1=CN=CCC(Cl)=C1
InChIInChI=1S/C7H8ClN/c1-6-4-7(8)2-3-9-5-6/h3-5H,2H2,1H3
InChIKeyKINSPCDDGBYGIV-UHFFFAOYSA-N
MW141.60 g/mol
LogP2.49
Rot. Bonds

About 4-chloro-6-methyl-3H-azepine

4-chloro-6-methyl-3H-azepine (PubChem CID 135211540) has the molecular formula C7H8ClN and a molecular weight of 141.60 g/mol. Its IUPAC name is 4-chloro-6-methyl-3H-azepine.

Molecular Properties

Compound Name4-chloro-6-methyl-3H-azepine
PubChem CID135211540
Molecular FormulaC7H8ClN
Molecular Weight141.60 g/mol
Exact Mass141.03
IUPAC Name4-chloro-6-methyl-3H-azepine
SMILESCC1=CN=CCC(Cl)=C1
InChIInChI=1S/C7H8ClN/c1-6-4-7(8)2-3-9-5-6/h3-5H,2H2,1H3
InChIKeyKINSPCDDGBYGIV-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-3H-azepine?
The IUPAC name of 4-chloro-6-methyl-3H-azepine (CID 135211540) is 4-chloro-6-methyl-3H-azepine.
What is the SMILES notation for 4-chloro-6-methyl-3H-azepine?
The canonical SMILES for 4-chloro-6-methyl-3H-azepine is CC1=CN=CCC(Cl)=C1.
What is the InChIKey of 4-chloro-6-methyl-3H-azepine?
The InChIKey is KINSPCDDGBYGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN/c1-6-4-7(8)2-3-9-5-6/h3-5H,2H2,1H3.
What are the key properties of 4-chloro-6-methyl-3H-azepine?
4-chloro-6-methyl-3H-azepine has a molecular weight of 141.60 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-3H-azepine is sourced from PubChem (CID 135211540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).