(E)-3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one

C9H12N2O — CID 14346958

IUPAC(E)-3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc[nH]1
InChIInChI=1S/C9H12N2O/c1-11(2)7-5-9(12)8-4-3-6-10-8/h3-7,10H,1-2H3/b7-5+
InChIKeyZUGJFOJTTVJNQE-FNORWQNLSA-N
MW164.21 g/mol
LogP1.27
Rot. Bonds3

About (E)-3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 14346958) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID14346958
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name(E)-3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc[nH]1
InChIInChI=1S/C9H12N2O/c1-11(2)7-5-9(12)8-4-3-6-10-8/h3-7,10H,1-2H3/b7-5+
InChIKeyZUGJFOJTTVJNQE-FNORWQNLSA-N
XLogP1.27
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.27
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)-3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 14346958) is (E)-3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one is CN(C)/C=C/C(=O)c1ccc[nH]1.
What is the InChIKey of (E)-3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is ZUGJFOJTTVJNQE-FNORWQNLSA-N. The full InChI is InChI=1S/C9H12N2O/c1-11(2)7-5-9(12)8-4-3-6-10-8/h3-7,10H,1-2H3/b7-5+.
What are the key properties of (E)-3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 164.21 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 14346958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).