1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone;hydrochloride

C12H14Cl2N2O — CID 12005946

IUPAC1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone;hydrochloride
SMILESCl.O=C(CNC1=NCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O.ClH/c13-10-5-3-9(4-6-10)11(16)8-15-12-2-1-7-14-12;/h3-6H,1-2,7-8H2,(H,14,15);1H
InChIKeyZUBWKGCKVQTIGT-UHFFFAOYSA-N
MW273.16 g/mol
LogP2.73
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone;hydrochloride

1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone;hydrochloride (PubChem CID 12005946) has the molecular formula C12H14Cl2N2O and a molecular weight of 273.16 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone;hydrochloride
PubChem CID12005946
Molecular FormulaC12H14Cl2N2O
Molecular Weight273.16 g/mol
Exact Mass272.05
IUPAC Name1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone;hydrochloride
SMILESCl.O=C(CNC1=NCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O.ClH/c13-10-5-3-9(4-6-10)11(16)8-15-12-2-1-7-14-12;/h3-6H,1-2,7-8H2,(H,14,15);1H
InChIKeyZUBWKGCKVQTIGT-UHFFFAOYSA-N
XLogP2.73
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone;hydrochloride (CID 12005946) is 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone;hydrochloride is Cl.O=C(CNC1=NCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone;hydrochloride?
The InChIKey is ZUBWKGCKVQTIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O.ClH/c13-10-5-3-9(4-6-10)11(16)8-15-12-2-1-7-14-12;/h3-6H,1-2,7-8H2,(H,14,15);1H.
What are the key properties of 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone;hydrochloride?
1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone;hydrochloride has a molecular weight of 273.16 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone;hydrochloride is sourced from PubChem (CID 12005946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).