ethane;(E)-3-(furan-2-yl)pent-2-enenitrile

C11H15NO — CID 159560899

IUPACethane;(E)-3-(furan-2-yl)pent-2-enenitrile
SMILESCC.CC/C(=C\C#N)c1ccco1
InChIInChI=1S/C9H9NO.C2H6/c1-2-8(5-6-10)9-4-3-7-11-9;1-2/h3-5,7H,2H2,1H3;1-2H3/b8-5+;
InChIKeyMGPHSGDEEHQWRT-HAAWTFQLSA-N
MW177.25 g/mol
LogP3.62
Rot. Bonds2

About ethane;(E)-3-(furan-2-yl)pent-2-enenitrile

ethane;(E)-3-(furan-2-yl)pent-2-enenitrile (PubChem CID 159560899) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is ethane;(E)-3-(furan-2-yl)pent-2-enenitrile.

Molecular Properties

Compound Nameethane;(E)-3-(furan-2-yl)pent-2-enenitrile
PubChem CID159560899
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Nameethane;(E)-3-(furan-2-yl)pent-2-enenitrile
SMILESCC.CC/C(=C\C#N)c1ccco1
InChIInChI=1S/C9H9NO.C2H6/c1-2-8(5-6-10)9-4-3-7-11-9;1-2/h3-5,7H,2H2,1H3;1-2H3/b8-5+;
InChIKeyMGPHSGDEEHQWRT-HAAWTFQLSA-N
XLogP3.62
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)pent-2-enenitrile
CID 71383305
3-amino-3-(furan-2-yl)prop-2-enenitrile
CID 69283548
(Z)-3-(furan-2-yl)pent-2-enoic acid
CID 62632161
(Z)-3-(2-fluorophenyl)pent-2-enenitrile
CID 112679693
2-[(E)-2-methylhept-3-en-4-yl]furan
CID 146324229
(Z)-2-(furan-2-yl)-3-hydroxyprop-2-enenitrile
CID 119089971
ethane;1-(furan-2-yl)butane-1,3-dione
CID 145463409
N-[3-(bromomethyl)pentan-3-yl]furan-2-carboxamide
CID 114315324
(Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile
CID 164675503
ethyl (Z)-2-cyano-3-(furan-2-carbonylamino)prop-2-enoate
CID 2942084
N-benzyl-N-(cyanomethyl)furan-2-carboxamide
CID 61035761
2-[(E)-1-chloroprop-1-enyl]furan
CID 170605164

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-(furan-2-yl)pent-2-enenitrile?
The IUPAC name of ethane;(E)-3-(furan-2-yl)pent-2-enenitrile (CID 159560899) is ethane;(E)-3-(furan-2-yl)pent-2-enenitrile.
What is the SMILES notation for ethane;(E)-3-(furan-2-yl)pent-2-enenitrile?
The canonical SMILES for ethane;(E)-3-(furan-2-yl)pent-2-enenitrile is CC.CC/C(=C\C#N)c1ccco1.
What is the InChIKey of ethane;(E)-3-(furan-2-yl)pent-2-enenitrile?
The InChIKey is MGPHSGDEEHQWRT-HAAWTFQLSA-N. The full InChI is InChI=1S/C9H9NO.C2H6/c1-2-8(5-6-10)9-4-3-7-11-9;1-2/h3-5,7H,2H2,1H3;1-2H3/b8-5+;.
What are the key properties of ethane;(E)-3-(furan-2-yl)pent-2-enenitrile?
ethane;(E)-3-(furan-2-yl)pent-2-enenitrile has a molecular weight of 177.25 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-(furan-2-yl)pent-2-enenitrile is sourced from PubChem (CID 159560899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).