(E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

C15H13BrN2O3 — CID 122249803

IUPAC(E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CC(Oc2ncccc2Br)C1
InChIInChI=1S/C15H13BrN2O3/c16-13-4-1-7-17-15(13)21-12-9-18(10-12)14(19)6-5-11-3-2-8-20-11/h1-8,12H,9-10H2/b6-5+
InChIKeyAXBVIPGAWTXEAG-AATRIKPKSA-N
MW349.18 g/mol
LogP2.74
Rot. Bonds4

About (E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

(E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 122249803) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is (E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID122249803
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name(E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CC(Oc2ncccc2Br)C1
InChIInChI=1S/C15H13BrN2O3/c16-13-4-1-7-17-15(13)21-12-9-18(10-12)14(19)6-5-11-3-2-8-20-11/h1-8,12H,9-10H2/b6-5+
InChIKeyAXBVIPGAWTXEAG-AATRIKPKSA-N
XLogP2.74
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.74
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 (E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 122249803) is (E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccco1)N1CC(Oc2ncccc2Br)C1.
What is the InChIKey of (E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is AXBVIPGAWTXEAG-AATRIKPKSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-13-4-1-7-17-15(13)21-12-9-18(10-12)14(19)6-5-11-3-2-8-20-11/h1-8,12H,9-10H2/b6-5+.
What are the key properties of (E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 349.18 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 122249803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).