(E)-3-[5-(methoxymethyl)furan-2-yl]prop-2-enenitrile

C9H9NO2 — CID 131243022

IUPAC(E)-3-[5-(methoxymethyl)furan-2-yl]prop-2-enenitrile
SMILESCOCc1ccc(/C=C/C#N)o1
InChIInChI=1S/C9H9NO2/c1-11-7-9-5-4-8(12-9)3-2-6-10/h2-5H,7H2,1H3/b3-2+
InChIKeyLHTLBZJOMUMWOX-NSCUHMNNSA-N
MW163.18 g/mol
LogP1.96
Rot. Bonds3

About (E)-3-[5-(methoxymethyl)furan-2-yl]prop-2-enenitrile

(E)-3-[5-(methoxymethyl)furan-2-yl]prop-2-enenitrile (PubChem CID 131243022) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is (E)-3-[5-(methoxymethyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(methoxymethyl)furan-2-yl]prop-2-enenitrile
PubChem CID131243022
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name(E)-3-[5-(methoxymethyl)furan-2-yl]prop-2-enenitrile
SMILESCOCc1ccc(/C=C/C#N)o1
InChIInChI=1S/C9H9NO2/c1-11-7-9-5-4-8(12-9)3-2-6-10/h2-5H,7H2,1H3/b3-2+
InChIKeyLHTLBZJOMUMWOX-NSCUHMNNSA-N
XLogP1.96
TPSA46.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(methoxymethyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(methoxymethyl)furan-2-yl]prop-2-enenitrile (CID 131243022) is (E)-3-[5-(methoxymethyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(methoxymethyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(methoxymethyl)furan-2-yl]prop-2-enenitrile is COCc1ccc(/C=C/C#N)o1.
What is the InChIKey of (E)-3-[5-(methoxymethyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is LHTLBZJOMUMWOX-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9NO2/c1-11-7-9-5-4-8(12-9)3-2-6-10/h2-5H,7H2,1H3/b3-2+.
What are the key properties of (E)-3-[5-(methoxymethyl)furan-2-yl]prop-2-enenitrile?
(E)-3-[5-(methoxymethyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 163.18 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(methoxymethyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 131243022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).