2-chloro-3-ethyl-6,7-dimethyl-4H-azepine

C10H14ClN — CID 123489443

IUPAC2-chloro-3-ethyl-6,7-dimethyl-4H-azepine
SMILESCCC1=C(Cl)N=C(C)C(C)=CC1
InChIInChI=1S/C10H14ClN/c1-4-9-6-5-7(2)8(3)12-10(9)11/h5H,4,6H2,1-3H3
InChIKeyHAXCTIGBTJDUKM-UHFFFAOYSA-N
MW183.68 g/mol
LogP3.66
Rot. Bonds1

About 2-chloro-3-ethyl-6,7-dimethyl-4H-azepine

2-chloro-3-ethyl-6,7-dimethyl-4H-azepine (PubChem CID 123489443) has the molecular formula C10H14ClN and a molecular weight of 183.68 g/mol. Its IUPAC name is 2-chloro-3-ethyl-6,7-dimethyl-4H-azepine.

Molecular Properties

Compound Name2-chloro-3-ethyl-6,7-dimethyl-4H-azepine
PubChem CID123489443
Molecular FormulaC10H14ClN
Molecular Weight183.68 g/mol
Exact Mass183.08
IUPAC Name2-chloro-3-ethyl-6,7-dimethyl-4H-azepine
SMILESCCC1=C(Cl)N=C(C)C(C)=CC1
InChIInChI=1S/C10H14ClN/c1-4-9-6-5-7(2)8(3)12-10(9)11/h5H,4,6H2,1-3H3
InChIKeyHAXCTIGBTJDUKM-UHFFFAOYSA-N
XLogP3.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.68
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-ethyl-6,7-dimethyl-4H-azepine?
The IUPAC name of 2-chloro-3-ethyl-6,7-dimethyl-4H-azepine (CID 123489443) is 2-chloro-3-ethyl-6,7-dimethyl-4H-azepine.
What is the SMILES notation for 2-chloro-3-ethyl-6,7-dimethyl-4H-azepine?
The canonical SMILES for 2-chloro-3-ethyl-6,7-dimethyl-4H-azepine is CCC1=C(Cl)N=C(C)C(C)=CC1.
What is the InChIKey of 2-chloro-3-ethyl-6,7-dimethyl-4H-azepine?
The InChIKey is HAXCTIGBTJDUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN/c1-4-9-6-5-7(2)8(3)12-10(9)11/h5H,4,6H2,1-3H3.
What are the key properties of 2-chloro-3-ethyl-6,7-dimethyl-4H-azepine?
2-chloro-3-ethyl-6,7-dimethyl-4H-azepine has a molecular weight of 183.68 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethyl-6,7-dimethyl-4H-azepine is sourced from PubChem (CID 123489443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).