ethane;3-methyl-3a,8-dihydropyrrolo[2,3-b]azepine

C11H16N2 — CID 143713218

IUPACethane;3-methyl-3a,8-dihydropyrrolo[2,3-b]azepine
SMILESCC.CC1=CN=C2NC=CC=CC12
InChIInChI=1S/C9H10N2.C2H6/c1-7-6-11-9-8(7)4-2-3-5-10-9;1-2/h2-6,8H,1H3,(H,10,11);1-2H3
InChIKeyFWBZJXUITVTECL-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.62
Rot. Bonds

About ethane;3-methyl-3a,8-dihydropyrrolo[2,3-b]azepine

ethane;3-methyl-3a,8-dihydropyrrolo[2,3-b]azepine (PubChem CID 143713218) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is ethane;3-methyl-3a,8-dihydropyrrolo[2,3-b]azepine.

Molecular Properties

Compound Nameethane;3-methyl-3a,8-dihydropyrrolo[2,3-b]azepine
PubChem CID143713218
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Nameethane;3-methyl-3a,8-dihydropyrrolo[2,3-b]azepine
SMILESCC.CC1=CN=C2NC=CC=CC12
InChIInChI=1S/C9H10N2.C2H6/c1-7-6-11-9-8(7)4-2-3-5-10-9;1-2/h2-6,8H,1H3,(H,10,11);1-2H3
InChIKeyFWBZJXUITVTECL-UHFFFAOYSA-N
XLogP2.62
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-3a,8-dihydropyrrolo[2,3-b]azepine?
The IUPAC name of ethane;3-methyl-3a,8-dihydropyrrolo[2,3-b]azepine (CID 143713218) is ethane;3-methyl-3a,8-dihydropyrrolo[2,3-b]azepine.
What is the SMILES notation for ethane;3-methyl-3a,8-dihydropyrrolo[2,3-b]azepine?
The canonical SMILES for ethane;3-methyl-3a,8-dihydropyrrolo[2,3-b]azepine is CC.CC1=CN=C2NC=CC=CC12.
What is the InChIKey of ethane;3-methyl-3a,8-dihydropyrrolo[2,3-b]azepine?
The InChIKey is FWBZJXUITVTECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2.C2H6/c1-7-6-11-9-8(7)4-2-3-5-10-9;1-2/h2-6,8H,1H3,(H,10,11);1-2H3.
What are the key properties of ethane;3-methyl-3a,8-dihydropyrrolo[2,3-b]azepine?
ethane;3-methyl-3a,8-dihydropyrrolo[2,3-b]azepine has a molecular weight of 176.26 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-3a,8-dihydropyrrolo[2,3-b]azepine is sourced from PubChem (CID 143713218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).