3-(3-chloro-4-ethylanilino)-1,2-dihydropyrrol-5-one

C12H13ClN2O — CID 70117840

IUPAC3-(3-chloro-4-ethylanilino)-1,2-dihydropyrrol-5-one
SMILESCCc1ccc(NC2=CC(=O)NC2)cc1Cl
InChIInChI=1S/C12H13ClN2O/c1-2-8-3-4-9(5-11(8)13)15-10-6-12(16)14-7-10/h3-6,15H,2,7H2,1H3,(H,14,16)
InChIKeyFPGBRILJFKBGHM-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.33
Rot. Bonds3

About 3-(3-chloro-4-ethylanilino)-1,2-dihydropyrrol-5-one

3-(3-chloro-4-ethylanilino)-1,2-dihydropyrrol-5-one (PubChem CID 70117840) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-(3-chloro-4-ethylanilino)-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name3-(3-chloro-4-ethylanilino)-1,2-dihydropyrrol-5-one
PubChem CID70117840
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name3-(3-chloro-4-ethylanilino)-1,2-dihydropyrrol-5-one
SMILESCCc1ccc(NC2=CC(=O)NC2)cc1Cl
InChIInChI=1S/C12H13ClN2O/c1-2-8-3-4-9(5-11(8)13)15-10-6-12(16)14-7-10/h3-6,15H,2,7H2,1H3,(H,14,16)
InChIKeyFPGBRILJFKBGHM-UHFFFAOYSA-N
XLogP2.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethylanilino)-1,2-dihydropyrrol-5-one?
The IUPAC name of 3-(3-chloro-4-ethylanilino)-1,2-dihydropyrrol-5-one (CID 70117840) is 3-(3-chloro-4-ethylanilino)-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 3-(3-chloro-4-ethylanilino)-1,2-dihydropyrrol-5-one?
The canonical SMILES for 3-(3-chloro-4-ethylanilino)-1,2-dihydropyrrol-5-one is CCc1ccc(NC2=CC(=O)NC2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-ethylanilino)-1,2-dihydropyrrol-5-one?
The InChIKey is FPGBRILJFKBGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-2-8-3-4-9(5-11(8)13)15-10-6-12(16)14-7-10/h3-6,15H,2,7H2,1H3,(H,14,16).
What are the key properties of 3-(3-chloro-4-ethylanilino)-1,2-dihydropyrrol-5-one?
3-(3-chloro-4-ethylanilino)-1,2-dihydropyrrol-5-one has a molecular weight of 236.70 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-ethylanilino)-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 70117840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).