7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine

C13H16ClNO — CID 91468351

IUPAC7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine
SMILESCOc1ccc(Cl)cc1C1=NCCCCC1
InChIInChI=1S/C13H16ClNO/c1-16-13-7-6-10(14)9-11(13)12-5-3-2-4-8-15-12/h6-7,9H,2-5,8H2,1H3
InChIKeyHKLMHKDRQIXZDJ-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.71
Rot. Bonds2

About 7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine

7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 91468351) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine
PubChem CID91468351
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine
SMILESCOc1ccc(Cl)cc1C1=NCCCCC1
InChIInChI=1S/C13H16ClNO/c1-16-13-7-6-10(14)9-11(13)12-5-3-2-4-8-15-12/h6-7,9H,2-5,8H2,1H3
InChIKeyHKLMHKDRQIXZDJ-UHFFFAOYSA-N
XLogP3.71
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine (CID 91468351) is 7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine is COc1ccc(Cl)cc1C1=NCCCCC1.
What is the InChIKey of 7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is HKLMHKDRQIXZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-16-13-7-6-10(14)9-11(13)12-5-3-2-4-8-15-12/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine?
7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 237.73 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 91468351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).