ethane;1-pent-3-ynylpyrrole

C11H17N — CID 90689143

IUPACethane;1-pent-3-ynylpyrrole
SMILESCC.CC#CCCn1cccc1
InChIInChI=1S/C9H11N.C2H6/c1-2-3-4-7-10-8-5-6-9-10;1-2/h5-6,8-9H,4,7H2,1H3;1-2H3
InChIKeyBKDBYTBGVRZZKP-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.93
Rot. Bonds2

About ethane;1-pent-3-ynylpyrrole

ethane;1-pent-3-ynylpyrrole (PubChem CID 90689143) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is ethane;1-pent-3-ynylpyrrole.

Molecular Properties

Compound Nameethane;1-pent-3-ynylpyrrole
PubChem CID90689143
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Nameethane;1-pent-3-ynylpyrrole
SMILESCC.CC#CCCn1cccc1
InChIInChI=1S/C9H11N.C2H6/c1-2-3-4-7-10-8-5-6-9-10;1-2/h5-6,8-9H,4,7H2,1H3;1-2H3
InChIKeyBKDBYTBGVRZZKP-UHFFFAOYSA-N
XLogP2.93
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-pent-3-ynylpyrrole?
The IUPAC name of ethane;1-pent-3-ynylpyrrole (CID 90689143) is ethane;1-pent-3-ynylpyrrole.
What is the SMILES notation for ethane;1-pent-3-ynylpyrrole?
The canonical SMILES for ethane;1-pent-3-ynylpyrrole is CC.CC#CCCn1cccc1.
What is the InChIKey of ethane;1-pent-3-ynylpyrrole?
The InChIKey is BKDBYTBGVRZZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C2H6/c1-2-3-4-7-10-8-5-6-9-10;1-2/h5-6,8-9H,4,7H2,1H3;1-2H3.
What are the key properties of ethane;1-pent-3-ynylpyrrole?
ethane;1-pent-3-ynylpyrrole has a molecular weight of 163.26 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-pent-3-ynylpyrrole is sourced from PubChem (CID 90689143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).