1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen

C11H17N — CID 142049480

IUPAC1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen
SMILESC1=CCC=c2cc[nH]c2=C1.CC.[H][H]
InChIInChI=1S/C9H9N.C2H6.H2/c1-2-4-8-6-7-10-9(8)5-3-1;1-2;/h1,3-7,10H,2H2;1-2H3;1H
InChIKeyJXQFDWHVFFMZIR-UHFFFAOYSA-N
MW163.26 g/mol
LogP1.81
Rot. Bonds

About 1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen

1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen (PubChem CID 142049480) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen.

Molecular Properties

Compound Name1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen
PubChem CID142049480
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen
SMILESC1=CCC=c2cc[nH]c2=C1.CC.[H][H]
InChIInChI=1S/C9H9N.C2H6.H2/c1-2-4-8-6-7-10-9(8)5-3-1;1-2;/h1,3-7,10H,2H2;1-2H3;1H
InChIKeyJXQFDWHVFFMZIR-UHFFFAOYSA-N
XLogP1.81
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

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ethane;2,3,4,8-tetrahydro-1H-benzo[7]annulene
CID 143640456
6,10-dihydrocyclohepta[c]isoquinolin-5-one
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7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine
CID 89146882
ethane;2-methyl-3-methylsulfanylcyclohepta-1,3,5-triene
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Frequently Asked Questions

What is the IUPAC name of 1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen?
The IUPAC name of 1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen (CID 142049480) is 1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen.
What is the SMILES notation for 1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen?
The canonical SMILES for 1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen is C1=CCC=c2cc[nH]c2=C1.CC.[H][H].
What is the InChIKey of 1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen?
The InChIKey is JXQFDWHVFFMZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C2H6.H2/c1-2-4-8-6-7-10-9(8)5-3-1;1-2;/h1,3-7,10H,2H2;1-2H3;1H.
What are the key properties of 1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen?
1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen has a molecular weight of 163.26 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydrocyclohepta[b]pyrrole;ethane;molecular hydrogen is sourced from PubChem (CID 142049480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).