7-chloro-4-methyl-4H-azepine;ethane

C9H14ClN — CID 144795625

IUPAC7-chloro-4-methyl-4H-azepine;ethane
SMILESCC.CC1C=CN=C(Cl)C=C1
InChIInChI=1S/C7H8ClN.C2H6/c1-6-2-3-7(8)9-5-4-6;1-2/h2-6H,1H3;1-2H3
InChIKeyYGCPIGPSLKKQHM-UHFFFAOYSA-N
MW171.67 g/mol
LogP3.37
Rot. Bonds

About 7-chloro-4-methyl-4H-azepine;ethane

7-chloro-4-methyl-4H-azepine;ethane (PubChem CID 144795625) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is 7-chloro-4-methyl-4H-azepine;ethane.

Molecular Properties

Compound Name7-chloro-4-methyl-4H-azepine;ethane
PubChem CID144795625
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name7-chloro-4-methyl-4H-azepine;ethane
SMILESCC.CC1C=CN=C(Cl)C=C1
InChIInChI=1S/C7H8ClN.C2H6/c1-6-2-3-7(8)9-5-4-6;1-2/h2-6H,1H3;1-2H3
InChIKeyYGCPIGPSLKKQHM-UHFFFAOYSA-N
XLogP3.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-6-chloro-3-methyl-2,3-dihydropyridine
CID 89245175
4-methyl-4H-azepine
CID 91086271
7-Chloro-4,4-dimethylazepine
CID 91541606
6-Chloro-3-methyl-2,3-dihydropyridine
CID 117748286
4,7-dimethyl-4H-azepine
CID 129172573
ethane;4-methyl-4H-azepine
CID 141781352
4-Chloro-4,6-dimethylazepine
CID 141930021
4-Chloro-2,4-dimethylazepine
CID 141930024
7-chloro-5-methyl-4H-azepine
CID 142266453
2-chloro-4-methyl-4H-azepine
CID 142816909
(Z)-N-ethenyl-4-methylpent-2-en-1-imine
CID 142949319
7-chloro-3-methyl-4H-azepine
CID 143028513

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-methyl-4H-azepine;ethane?
The IUPAC name of 7-chloro-4-methyl-4H-azepine;ethane (CID 144795625) is 7-chloro-4-methyl-4H-azepine;ethane.
What is the SMILES notation for 7-chloro-4-methyl-4H-azepine;ethane?
The canonical SMILES for 7-chloro-4-methyl-4H-azepine;ethane is CC.CC1C=CN=C(Cl)C=C1.
What is the InChIKey of 7-chloro-4-methyl-4H-azepine;ethane?
The InChIKey is YGCPIGPSLKKQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN.C2H6/c1-6-2-3-7(8)9-5-4-6;1-2/h2-6H,1H3;1-2H3.
What are the key properties of 7-chloro-4-methyl-4H-azepine;ethane?
7-chloro-4-methyl-4H-azepine;ethane has a molecular weight of 171.67 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methyl-4H-azepine;ethane is sourced from PubChem (CID 144795625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).