ethane;hex-2-yne;1H-pyrrole

C12H21N — CID 90838950

IUPACethane;hex-2-yne;1H-pyrrole
SMILESCC.CC#CCCC.c1cc[nH]c1
InChIInChI=1S/C6H10.C4H5N.C2H6/c1-3-5-6-4-2;1-2-4-5-3-1;1-2/h3,5H2,1-2H3;1-5H;1-2H3
InChIKeyHTBSXEUQKQQPRB-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.85
Rot. Bonds1

About ethane;hex-2-yne;1H-pyrrole

ethane;hex-2-yne;1H-pyrrole (PubChem CID 90838950) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is ethane;hex-2-yne;1H-pyrrole.

Molecular Properties

Compound Nameethane;hex-2-yne;1H-pyrrole
PubChem CID90838950
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Nameethane;hex-2-yne;1H-pyrrole
SMILESCC.CC#CCCC.c1cc[nH]c1
InChIInChI=1S/C6H10.C4H5N.C2H6/c1-3-5-6-4-2;1-2-4-5-3-1;1-2/h3,5H2,1-2H3;1-5H;1-2H3
InChIKeyHTBSXEUQKQQPRB-UHFFFAOYSA-N
XLogP3.85
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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3-aminobenzoic acid;hex-2-yne
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1H-pyrrole;sulfane;zinc
CID 160744760
1H-pyrrole;hydrochloride;hydrofluoride
CID 158001097
1H-pyrrole;silane;tetrahydrofluoride
CID 174637179
benzene;methane;1H-pyrrole
CID 174843478
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Frequently Asked Questions

What is the IUPAC name of ethane;hex-2-yne;1H-pyrrole?
The IUPAC name of ethane;hex-2-yne;1H-pyrrole (CID 90838950) is ethane;hex-2-yne;1H-pyrrole.
What is the SMILES notation for ethane;hex-2-yne;1H-pyrrole?
The canonical SMILES for ethane;hex-2-yne;1H-pyrrole is CC.CC#CCCC.c1cc[nH]c1.
What is the InChIKey of ethane;hex-2-yne;1H-pyrrole?
The InChIKey is HTBSXEUQKQQPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.C4H5N.C2H6/c1-3-5-6-4-2;1-2-4-5-3-1;1-2/h3,5H2,1-2H3;1-5H;1-2H3.
What are the key properties of ethane;hex-2-yne;1H-pyrrole?
ethane;hex-2-yne;1H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hex-2-yne;1H-pyrrole is sourced from PubChem (CID 90838950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).