ethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one

C15H25NO — CID 163241796

IUPACethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one
SMILESC=CC1=C(/C=C\C)CC(C(=O)C(C)C)N1.CC
InChIInChI=1S/C13H19NO.C2H6/c1-5-7-10-8-12(13(15)9(3)4)14-11(10)6-2;1-2/h5-7,9,12,14H,2,8H2,1,3-4H3;1-2H3/b7-5-;
InChIKeyPMGHNMIMDABGTD-YJOCEBFMSA-N
MW235.37 g/mol
LogP3.62
Rot. Bonds4

About ethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one

ethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one (PubChem CID 163241796) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is ethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Nameethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one
PubChem CID163241796
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Nameethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one
SMILESC=CC1=C(/C=C\C)CC(C(=O)C(C)C)N1.CC
InChIInChI=1S/C13H19NO.C2H6/c1-5-7-10-8-12(13(15)9(3)4)14-11(10)6-2;1-2/h5-7,9,12,14H,2,8H2,1,3-4H3;1-2H3/b7-5-;
InChIKeyPMGHNMIMDABGTD-YJOCEBFMSA-N
XLogP3.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one?
The IUPAC name of ethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one (CID 163241796) is ethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for ethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one?
The canonical SMILES for ethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one is C=CC1=C(/C=C\C)CC(C(=O)C(C)C)N1.CC.
What is the InChIKey of ethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one?
The InChIKey is PMGHNMIMDABGTD-YJOCEBFMSA-N. The full InChI is InChI=1S/C13H19NO.C2H6/c1-5-7-10-8-12(13(15)9(3)4)14-11(10)6-2;1-2/h5-7,9,12,14H,2,8H2,1,3-4H3;1-2H3/b7-5-;.
What are the key properties of ethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one?
ethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one has a molecular weight of 235.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 163241796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).