methyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate

C13H11NO3 — CID 102206090

IUPACmethyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccoc1-c1cccnc1
InChIInChI=1S/C13H11NO3/c1-16-12(15)5-4-10-6-8-17-13(10)11-3-2-7-14-9-11/h2-9H,1H3/b5-4+
InChIKeyXIOVNDNVQCGHKA-SNAWJCMRSA-N
MW229.24 g/mol
LogP2.53
Rot. Bonds3

About methyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate

methyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate (PubChem CID 102206090) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is methyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate
PubChem CID102206090
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Namemethyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccoc1-c1cccnc1
InChIInChI=1S/C13H11NO3/c1-16-12(15)5-4-10-6-8-17-13(10)11-3-2-7-14-9-11/h2-9H,1H3/b5-4+
InChIKeyXIOVNDNVQCGHKA-SNAWJCMRSA-N
XLogP2.53
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate (CID 102206090) is methyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate is COC(=O)/C=C/c1ccoc1-c1cccnc1.
What is the InChIKey of methyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate?
The InChIKey is XIOVNDNVQCGHKA-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H11NO3/c1-16-12(15)5-4-10-6-8-17-13(10)11-3-2-7-14-9-11/h2-9H,1H3/b5-4+.
What are the key properties of methyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate?
methyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate has a molecular weight of 229.24 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-pyridin-3-ylfuran-3-yl)prop-2-enoate is sourced from PubChem (CID 102206090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).