ethane;3-[(E)-prop-1-enyl]-1H-isoindole

C13H17N — CID 157348217

IUPACethane;3-[(E)-prop-1-enyl]-1H-isoindole
SMILESC/C=C/C1=NCc2ccccc21.CC
InChIInChI=1S/C11H11N.C2H6/c1-2-5-11-10-7-4-3-6-9(10)8-12-11;1-2/h2-7H,8H2,1H3;1-2H3/b5-2+;
InChIKeyBHFLPAUQQIXXBC-DPZBITMOSA-N
MW187.29 g/mol
LogP3.59
Rot. Bonds1

About ethane;3-[(E)-prop-1-enyl]-1H-isoindole

ethane;3-[(E)-prop-1-enyl]-1H-isoindole (PubChem CID 157348217) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is ethane;3-[(E)-prop-1-enyl]-1H-isoindole.

Molecular Properties

Compound Nameethane;3-[(E)-prop-1-enyl]-1H-isoindole
PubChem CID157348217
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Nameethane;3-[(E)-prop-1-enyl]-1H-isoindole
SMILESC/C=C/C1=NCc2ccccc21.CC
InChIInChI=1S/C11H11N.C2H6/c1-2-5-11-10-7-4-3-6-9(10)8-12-11;1-2/h2-7H,8H2,1H3;1-2H3/b5-2+;
InChIKeyBHFLPAUQQIXXBC-DPZBITMOSA-N
XLogP3.59
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-1H-isoindole
CID 12518873
ethane;3-(3-methylbut-2-en-2-yl)-1H-isoindole
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3-[(Z)-prop-1-enyl]-9H-fluorene
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5-methyl-3-phenyl-1H-2-benzazepine
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9,10-dihydrophenanthrene;ethane
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CID 143829874
2-ethenyl-3-[(Z)-prop-1-enyl]-1H-indene
CID 58975510
ethane;[(Z)-prop-1-enyl]benzene
CID 90831801
(2Z)-7-cyclohexyl-2-(3H-isoindol-1-ylmethylidene)-6-methyl-1-benzofuran-3-one
CID 158924615
5-(3,5-difluorophenyl)-3-[(E)-2-pyridin-2-ylethenyl]-1H-isoindole
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N,N-dimethyl-3,4-dihydroisoquinolin-1-amine
CID 10130189

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(E)-prop-1-enyl]-1H-isoindole?
The IUPAC name of ethane;3-[(E)-prop-1-enyl]-1H-isoindole (CID 157348217) is ethane;3-[(E)-prop-1-enyl]-1H-isoindole.
What is the SMILES notation for ethane;3-[(E)-prop-1-enyl]-1H-isoindole?
The canonical SMILES for ethane;3-[(E)-prop-1-enyl]-1H-isoindole is C/C=C/C1=NCc2ccccc21.CC.
What is the InChIKey of ethane;3-[(E)-prop-1-enyl]-1H-isoindole?
The InChIKey is BHFLPAUQQIXXBC-DPZBITMOSA-N. The full InChI is InChI=1S/C11H11N.C2H6/c1-2-5-11-10-7-4-3-6-9(10)8-12-11;1-2/h2-7H,8H2,1H3;1-2H3/b5-2+;.
What are the key properties of ethane;3-[(E)-prop-1-enyl]-1H-isoindole?
ethane;3-[(E)-prop-1-enyl]-1H-isoindole has a molecular weight of 187.29 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(E)-prop-1-enyl]-1H-isoindole is sourced from PubChem (CID 157348217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).