(E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one

C13H10ClNO2 — CID 52947598

IUPAC(E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1O)c1cc(Cl)c[nH]1
InChIInChI=1S/C13H10ClNO2/c14-10-7-11(15-8-10)13(17)6-5-9-3-1-2-4-12(9)16/h1-8,15-16H/b6-5+
InChIKeyCRMDURKFMFKLJD-AATRIKPKSA-N
MW247.68 g/mol
LogP3.27
Rot. Bonds3

About (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one

(E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 52947598) has the molecular formula C13H10ClNO2 and a molecular weight of 247.68 g/mol. Its IUPAC name is (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID52947598
Molecular FormulaC13H10ClNO2
Molecular Weight247.68 g/mol
Exact Mass247.04
IUPAC Name(E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1O)c1cc(Cl)c[nH]1
InChIInChI=1S/C13H10ClNO2/c14-10-7-11(15-8-10)13(17)6-5-9-3-1-2-4-12(9)16/h1-8,15-16H/b6-5+
InChIKeyCRMDURKFMFKLJD-AATRIKPKSA-N
XLogP3.27
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 53.27
H-Bond Donors ≤ 52
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-(4-chloro-1H-pyrrol-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one (CID 52947598) is (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccccc1O)c1cc(Cl)c[nH]1.
What is the InChIKey of (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is CRMDURKFMFKLJD-AATRIKPKSA-N. The full InChI is InChI=1S/C13H10ClNO2/c14-10-7-11(15-8-10)13(17)6-5-9-3-1-2-4-12(9)16/h1-8,15-16H/b6-5+.
What are the key properties of (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 247.68 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52947598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).