(E)-3-quinolin-3-ylprop-2-enoate

C12H8NO2- — CID 6986523

IUPAC(E)-3-quinolin-3-ylprop-2-enoate
SMILESO=C([O-])/C=C/c1cnc2ccccc2c1
InChIInChI=1S/C12H9NO2/c14-12(15)6-5-9-7-10-3-1-2-4-11(10)13-8-9/h1-8H,(H,14,15)/p-1/b6-5+
InChIKeyYBIWIEFOLKWDNV-AATRIKPKSA-M
MW198.20 g/mol
LogP1.00
Rot. Bonds2

About (E)-3-quinolin-3-ylprop-2-enoate

(E)-3-quinolin-3-ylprop-2-enoate (PubChem CID 6986523) has the molecular formula C12H8NO2- and a molecular weight of 198.20 g/mol. Its IUPAC name is (E)-3-quinolin-3-ylprop-2-enoate.

Molecular Properties

Compound Name(E)-3-quinolin-3-ylprop-2-enoate
PubChem CID6986523
Molecular FormulaC12H8NO2-
Molecular Weight198.20 g/mol
Exact Mass198.06
IUPAC Name(E)-3-quinolin-3-ylprop-2-enoate
SMILESO=C([O-])/C=C/c1cnc2ccccc2c1
InChIInChI=1S/C12H9NO2/c14-12(15)6-5-9-7-10-3-1-2-4-11(10)13-8-9/h1-8H,(H,14,15)/p-1/b6-5+
InChIKeyYBIWIEFOLKWDNV-AATRIKPKSA-M
XLogP1.00
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-quinolin-3-ylprop-2-enoate?
The IUPAC name of (E)-3-quinolin-3-ylprop-2-enoate (CID 6986523) is (E)-3-quinolin-3-ylprop-2-enoate.
What is the SMILES notation for (E)-3-quinolin-3-ylprop-2-enoate?
The canonical SMILES for (E)-3-quinolin-3-ylprop-2-enoate is O=C([O-])/C=C/c1cnc2ccccc2c1.
What is the InChIKey of (E)-3-quinolin-3-ylprop-2-enoate?
The InChIKey is YBIWIEFOLKWDNV-AATRIKPKSA-M. The full InChI is InChI=1S/C12H9NO2/c14-12(15)6-5-9-7-10-3-1-2-4-11(10)13-8-9/h1-8H,(H,14,15)/p-1/b6-5+.
What are the key properties of (E)-3-quinolin-3-ylprop-2-enoate?
(E)-3-quinolin-3-ylprop-2-enoate has a molecular weight of 198.20 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-quinolin-3-ylprop-2-enoate is sourced from PubChem (CID 6986523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).