(E)-1-(5-chloro-1H-pyrrol-2-yl)-3-(furan-2-yl)prop-2-en-1-one

C11H8ClNO2 — CID 52948814

IUPAC(E)-1-(5-chloro-1H-pyrrol-2-yl)-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)c1ccc(Cl)[nH]1
InChIInChI=1S/C11H8ClNO2/c12-11-6-4-9(13-11)10(14)5-3-8-2-1-7-15-8/h1-7,13H/b5-3+
InChIKeyGXISULZNSHOOPY-HWKANZROSA-N
MW221.64 g/mol
LogP3.16
Rot. Bonds3

About (E)-1-(5-chloro-1H-pyrrol-2-yl)-3-(furan-2-yl)prop-2-en-1-one

(E)-1-(5-chloro-1H-pyrrol-2-yl)-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 52948814) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is (E)-1-(5-chloro-1H-pyrrol-2-yl)-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chloro-1H-pyrrol-2-yl)-3-(furan-2-yl)prop-2-en-1-one
PubChem CID52948814
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name(E)-1-(5-chloro-1H-pyrrol-2-yl)-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)c1ccc(Cl)[nH]1
InChIInChI=1S/C11H8ClNO2/c12-11-6-4-9(13-11)10(14)5-3-8-2-1-7-15-8/h1-7,13H/b5-3+
InChIKeyGXISULZNSHOOPY-HWKANZROSA-N
XLogP3.16
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(5-chloro-1H-pyrrol-2-yl)-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chloro-1H-pyrrol-2-yl)-3-(furan-2-yl)prop-2-en-1-one (CID 52948814) is (E)-1-(5-chloro-1H-pyrrol-2-yl)-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chloro-1H-pyrrol-2-yl)-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chloro-1H-pyrrol-2-yl)-3-(furan-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccco1)c1ccc(Cl)[nH]1.
What is the InChIKey of (E)-1-(5-chloro-1H-pyrrol-2-yl)-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is GXISULZNSHOOPY-HWKANZROSA-N. The full InChI is InChI=1S/C11H8ClNO2/c12-11-6-4-9(13-11)10(14)5-3-8-2-1-7-15-8/h1-7,13H/b5-3+.
What are the key properties of (E)-1-(5-chloro-1H-pyrrol-2-yl)-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-(5-chloro-1H-pyrrol-2-yl)-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 221.64 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloro-1H-pyrrol-2-yl)-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 52948814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).