ethane;5-methyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine

C11H24N2 — CID 176948108

IUPACethane;5-methyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine
SMILESCC.CC1CNCCC2CCCN12
InChIInChI=1S/C9H18N2.C2H6/c1-8-7-10-5-4-9-3-2-6-11(8)9;1-2/h8-10H,2-7H2,1H3;1-2H3
InChIKeyKCAJBYNIOGRIJW-UHFFFAOYSA-N
MW184.33 g/mol
LogP1.86
Rot. Bonds

About ethane;5-methyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine

ethane;5-methyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine (PubChem CID 176948108) has the molecular formula C11H24N2 and a molecular weight of 184.33 g/mol. Its IUPAC name is ethane;5-methyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Nameethane;5-methyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine
PubChem CID176948108
Molecular FormulaC11H24N2
Molecular Weight184.33 g/mol
Exact Mass184.19
IUPAC Nameethane;5-methyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine
SMILESCC.CC1CNCCC2CCCN12
InChIInChI=1S/C9H18N2.C2H6/c1-8-7-10-5-4-9-3-2-6-11(8)9;1-2/h8-10H,2-7H2,1H3;1-2H3
InChIKeyKCAJBYNIOGRIJW-UHFFFAOYSA-N
XLogP1.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine?
The IUPAC name of ethane;5-methyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine (CID 176948108) is ethane;5-methyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine.
What is the SMILES notation for ethane;5-methyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine?
The canonical SMILES for ethane;5-methyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine is CC.CC1CNCCC2CCCN12.
What is the InChIKey of ethane;5-methyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine?
The InChIKey is KCAJBYNIOGRIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2.C2H6/c1-8-7-10-5-4-9-3-2-6-11(8)9;1-2/h8-10H,2-7H2,1H3;1-2H3.
What are the key properties of ethane;5-methyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine?
ethane;5-methyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine has a molecular weight of 184.33 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-d][1,4]diazepine is sourced from PubChem (CID 176948108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).