ethane;3-methyl-3,6,7,8-tetrahydrocyclopenta[c]azepine

C12H19N — CID 153340932

IUPACethane;3-methyl-3,6,7,8-tetrahydrocyclopenta[c]azepine
SMILESCC.CC1C=CC2=C(C=N1)CCC2
InChIInChI=1S/C10H13N.C2H6/c1-8-5-6-9-3-2-4-10(9)7-11-8;1-2/h5-8H,2-4H2,1H3;1-2H3
InChIKeyQQWQDJRRDYFAJZ-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.52
Rot. Bonds

About ethane;3-methyl-3,6,7,8-tetrahydrocyclopenta[c]azepine

ethane;3-methyl-3,6,7,8-tetrahydrocyclopenta[c]azepine (PubChem CID 153340932) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is ethane;3-methyl-3,6,7,8-tetrahydrocyclopenta[c]azepine.

Molecular Properties

Compound Nameethane;3-methyl-3,6,7,8-tetrahydrocyclopenta[c]azepine
PubChem CID153340932
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Nameethane;3-methyl-3,6,7,8-tetrahydrocyclopenta[c]azepine
SMILESCC.CC1C=CC2=C(C=N1)CCC2
InChIInChI=1S/C10H13N.C2H6/c1-8-5-6-9-3-2-4-10(9)7-11-8;1-2/h5-8H,2-4H2,1H3;1-2H3
InChIKeyQQWQDJRRDYFAJZ-UHFFFAOYSA-N
XLogP3.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-3,6,7,8-tetrahydrocyclopenta[c]azepine?
The IUPAC name of ethane;3-methyl-3,6,7,8-tetrahydrocyclopenta[c]azepine (CID 153340932) is ethane;3-methyl-3,6,7,8-tetrahydrocyclopenta[c]azepine.
What is the SMILES notation for ethane;3-methyl-3,6,7,8-tetrahydrocyclopenta[c]azepine?
The canonical SMILES for ethane;3-methyl-3,6,7,8-tetrahydrocyclopenta[c]azepine is CC.CC1C=CC2=C(C=N1)CCC2.
What is the InChIKey of ethane;3-methyl-3,6,7,8-tetrahydrocyclopenta[c]azepine?
The InChIKey is QQWQDJRRDYFAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N.C2H6/c1-8-5-6-9-3-2-4-10(9)7-11-8;1-2/h5-8H,2-4H2,1H3;1-2H3.
What are the key properties of ethane;3-methyl-3,6,7,8-tetrahydrocyclopenta[c]azepine?
ethane;3-methyl-3,6,7,8-tetrahydrocyclopenta[c]azepine has a molecular weight of 177.29 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-3,6,7,8-tetrahydrocyclopenta[c]azepine is sourced from PubChem (CID 153340932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).