ethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole

C12H19N — CID 143479526

IUPACethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole
SMILESCC.CN1CCC2=C1C=CCC=C2
InChIInChI=1S/C10H13N.C2H6/c1-11-8-7-9-5-3-2-4-6-10(9)11;1-2/h3-6H,2,7-8H2,1H3;1-2H3
InChIKeyOTMVQGPJWFXWSW-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.12
Rot. Bonds

About ethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole

ethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole (PubChem CID 143479526) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is ethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole.

Molecular Properties

Compound Nameethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole
PubChem CID143479526
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Nameethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole
SMILESCC.CN1CCC2=C1C=CCC=C2
InChIInChI=1S/C10H13N.C2H6/c1-11-8-7-9-5-3-2-4-6-10(9)11;1-2/h3-6H,2,7-8H2,1H3;1-2H3
InChIKeyOTMVQGPJWFXWSW-UHFFFAOYSA-N
XLogP3.12
TPSA3.24 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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole?
The IUPAC name of ethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole (CID 143479526) is ethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole.
What is the SMILES notation for ethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole?
The canonical SMILES for ethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole is CC.CN1CCC2=C1C=CCC=C2.
What is the InChIKey of ethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole?
The InChIKey is OTMVQGPJWFXWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N.C2H6/c1-11-8-7-9-5-3-2-4-6-10(9)11;1-2/h3-6H,2,7-8H2,1H3;1-2H3.
What are the key properties of ethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole?
ethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole has a molecular weight of 177.29 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole is sourced from PubChem (CID 143479526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).