5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine

C8H12ClN — CID 143378595

IUPAC5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine
SMILESCC1=NCCC(C)C(Cl)=C1
InChIInChI=1S/C8H12ClN/c1-6-3-4-10-7(2)5-8(6)9/h5-6H,3-4H2,1-2H3
InChIKeyMSOASAIJZGSDMG-UHFFFAOYSA-N
MW157.64 g/mol
LogP2.61
Rot. Bonds

About 5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine

5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine (PubChem CID 143378595) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is 5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine
PubChem CID143378595
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine
SMILESCC1=NCCC(C)C(Cl)=C1
InChIInChI=1S/C8H12ClN/c1-6-3-4-10-7(2)5-8(6)9/h5-6H,3-4H2,1-2H3
InChIKeyMSOASAIJZGSDMG-UHFFFAOYSA-N
XLogP2.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-chloro-4-methyl-3,4-dihydro-2H-azepine
CID 123574094
5,8-Dichloro-3,4-dimethyl-2,3-dihydrocyclohepta[b]pyridine
CID 139324957
5-chloro-3-ethyl-7-methyl-4H-azepine
CID 142048476
4,7-dimethyl-3,4-dihydro-2H-azepine
CID 142083079
3,7-dimethyl-3,4-dihydro-2H-azepine
CID 143707511
5-Chloro-2-methyl-6-propan-2-yl-2,3-dihydropyridine
CID 155273382
4-chloro-5-propan-2-yl-2H-pyrrole
CID 159292527

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine?
The IUPAC name of 5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine (CID 143378595) is 5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine.
What is the SMILES notation for 5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine?
The canonical SMILES for 5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine is CC1=NCCC(C)C(Cl)=C1.
What is the InChIKey of 5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine?
The InChIKey is MSOASAIJZGSDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN/c1-6-3-4-10-7(2)5-8(6)9/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine?
5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine has a molecular weight of 157.64 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine is sourced from PubChem (CID 143378595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).