2-chloro-6-ethyl-3H-azepine

C8H10ClN — CID 123959817

IUPAC2-chloro-6-ethyl-3H-azepine
SMILESCCC1=CN=C(Cl)CC=C1
InChIInChI=1S/C8H10ClN/c1-2-7-4-3-5-8(9)10-6-7/h3-4,6H,2,5H2,1H3
InChIKeyZVNQYKSMABBQDY-UHFFFAOYSA-N
MW155.63 g/mol
LogP2.88
Rot. Bonds1

About 2-chloro-6-ethyl-3H-azepine

2-chloro-6-ethyl-3H-azepine (PubChem CID 123959817) has the molecular formula C8H10ClN and a molecular weight of 155.63 g/mol. Its IUPAC name is 2-chloro-6-ethyl-3H-azepine.

Molecular Properties

Compound Name2-chloro-6-ethyl-3H-azepine
PubChem CID123959817
Molecular FormulaC8H10ClN
Molecular Weight155.63 g/mol
Exact Mass155.05
IUPAC Name2-chloro-6-ethyl-3H-azepine
SMILESCCC1=CN=C(Cl)CC=C1
InChIInChI=1S/C8H10ClN/c1-2-7-4-3-5-8(9)10-6-7/h3-4,6H,2,5H2,1H3
InChIKeyZVNQYKSMABBQDY-UHFFFAOYSA-N
XLogP2.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.63
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-dimethyl-3H-azepine
CID 11819081
6-propyl-3H-azepine
CID 53671035
CID 90971559
CID 90971559
5-ethyl-3H-azepine
CID 90996471
2-Chloro-3,4-di(ethylidene)-5-methylpyridine
CID 91064474
2-ethenyl-6-methyl-3H-azepine
CID 91168034
2,6-dimethyl-3H-azepine
CID 91384569
3-Ethyl-1-azacyclohepta-2,4,6,7-tetraene
CID 91446167
6-ethyl-3H-azepine
CID 91495645
N-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimidoyl chloride
CID 118086288
2,7-Dichloro-3-methyl-3,4-dihydroazocine
CID 123146954
3,8-Dichloro-4-methylidene-1-benzazepine
CID 123376118

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethyl-3H-azepine?
The IUPAC name of 2-chloro-6-ethyl-3H-azepine (CID 123959817) is 2-chloro-6-ethyl-3H-azepine.
What is the SMILES notation for 2-chloro-6-ethyl-3H-azepine?
The canonical SMILES for 2-chloro-6-ethyl-3H-azepine is CCC1=CN=C(Cl)CC=C1.
What is the InChIKey of 2-chloro-6-ethyl-3H-azepine?
The InChIKey is ZVNQYKSMABBQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN/c1-2-7-4-3-5-8(9)10-6-7/h3-4,6H,2,5H2,1H3.
What are the key properties of 2-chloro-6-ethyl-3H-azepine?
2-chloro-6-ethyl-3H-azepine has a molecular weight of 155.63 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethyl-3H-azepine is sourced from PubChem (CID 123959817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).