ethane;3H-pyrrole

C8H17N — CID 54102107

IUPACethane;3H-pyrrole
SMILESC1=CN=CC1.CC.CC
InChIInChI=1S/C4H5N.2C2H6/c1-2-4-5-3-1;2*1-2/h1,3-4H,2H2;2*1-2H3
InChIKeyNBFCIKVFSLLCCR-UHFFFAOYSA-N
MW127.23 g/mol
LogP3.03
Rot. Bonds

About ethane;3H-pyrrole

ethane;3H-pyrrole (PubChem CID 54102107) has the molecular formula C8H17N and a molecular weight of 127.23 g/mol. Its IUPAC name is ethane;3H-pyrrole.

Molecular Properties

Compound Nameethane;3H-pyrrole
PubChem CID54102107
Molecular FormulaC8H17N
Molecular Weight127.23 g/mol
Exact Mass127.14
IUPAC Nameethane;3H-pyrrole
SMILESC1=CN=CC1.CC.CC
InChIInChI=1S/C4H5N.2C2H6/c1-2-4-5-3-1;2*1-2/h1,3-4H,2H2;2*1-2H3
InChIKeyNBFCIKVFSLLCCR-UHFFFAOYSA-N
XLogP3.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.23
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;3H-pyrrole?
The IUPAC name of ethane;3H-pyrrole (CID 54102107) is ethane;3H-pyrrole.
What is the SMILES notation for ethane;3H-pyrrole?
The canonical SMILES for ethane;3H-pyrrole is C1=CN=CC1.CC.CC.
What is the InChIKey of ethane;3H-pyrrole?
The InChIKey is NBFCIKVFSLLCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.2C2H6/c1-2-4-5-3-1;2*1-2/h1,3-4H,2H2;2*1-2H3.
What are the key properties of ethane;3H-pyrrole?
ethane;3H-pyrrole has a molecular weight of 127.23 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3H-pyrrole is sourced from PubChem (CID 54102107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).