3-chloro-1-cyclohexyl-4-(2-methylanilino)pyrrole-2,5-dione

C17H19ClN2O2 — CID 728009

IUPAC3-chloro-1-cyclohexyl-4-(2-methylanilino)pyrrole-2,5-dione
SMILESCc1ccccc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C17H19ClN2O2/c1-11-7-5-6-10-13(11)19-15-14(18)16(21)20(17(15)22)12-8-3-2-4-9-12/h5-7,10,12,19H,2-4,8-9H2,1H3
InChIKeyKONUSDNJTXWEAG-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.56
Rot. Bonds3

About 3-chloro-1-cyclohexyl-4-(2-methylanilino)pyrrole-2,5-dione

3-chloro-1-cyclohexyl-4-(2-methylanilino)pyrrole-2,5-dione (PubChem CID 728009) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 3-chloro-1-cyclohexyl-4-(2-methylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-cyclohexyl-4-(2-methylanilino)pyrrole-2,5-dione
PubChem CID728009
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name3-chloro-1-cyclohexyl-4-(2-methylanilino)pyrrole-2,5-dione
SMILESCc1ccccc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C17H19ClN2O2/c1-11-7-5-6-10-13(11)19-15-14(18)16(21)20(17(15)22)12-8-3-2-4-9-12/h5-7,10,12,19H,2-4,8-9H2,1H3
InChIKeyKONUSDNJTXWEAG-UHFFFAOYSA-N
XLogP3.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-cyclohexyl-4-(2-methylanilino)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-cyclohexyl-4-(2-methylanilino)pyrrole-2,5-dione (CID 728009) is 3-chloro-1-cyclohexyl-4-(2-methylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-cyclohexyl-4-(2-methylanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-cyclohexyl-4-(2-methylanilino)pyrrole-2,5-dione is Cc1ccccc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 3-chloro-1-cyclohexyl-4-(2-methylanilino)pyrrole-2,5-dione?
The InChIKey is KONUSDNJTXWEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-11-7-5-6-10-13(11)19-15-14(18)16(21)20(17(15)22)12-8-3-2-4-9-12/h5-7,10,12,19H,2-4,8-9H2,1H3.
What are the key properties of 3-chloro-1-cyclohexyl-4-(2-methylanilino)pyrrole-2,5-dione?
3-chloro-1-cyclohexyl-4-(2-methylanilino)pyrrole-2,5-dione has a molecular weight of 318.80 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-cyclohexyl-4-(2-methylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 728009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).