2-(4-chloroanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione

C20H17ClN2O2 — CID 46500624

IUPAC2-(4-chloroanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(Nc2ccc(Cl)cc2)=C(N2CCCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H17ClN2O2/c21-13-7-9-14(10-8-13)22-17-18(23-11-3-4-12-23)20(25)16-6-2-1-5-15(16)19(17)24/h1-2,5-10,22H,3-4,11-12H2
InChIKeyQPVLMAIPXDBJAF-UHFFFAOYSA-N
MW352.82 g/mol
LogP4.14
Rot. Bonds3

About 2-(4-chloroanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione

2-(4-chloroanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione (PubChem CID 46500624) has the molecular formula C20H17ClN2O2 and a molecular weight of 352.82 g/mol. Its IUPAC name is 2-(4-chloroanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-chloroanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
PubChem CID46500624
Molecular FormulaC20H17ClN2O2
Molecular Weight352.82 g/mol
Exact Mass352.10
IUPAC Name2-(4-chloroanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(Nc2ccc(Cl)cc2)=C(N2CCCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H17ClN2O2/c21-13-7-9-14(10-8-13)22-17-18(23-11-3-4-12-23)20(25)16-6-2-1-5-15(16)19(17)24/h1-2,5-10,22H,3-4,11-12H2
InChIKeyQPVLMAIPXDBJAF-UHFFFAOYSA-N
XLogP4.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(4-chloroanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione (CID 46500624) is 2-(4-chloroanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(4-chloroanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(4-chloroanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione is O=C1C(Nc2ccc(Cl)cc2)=C(N2CCCC2)C(=O)c2ccccc21.
What is the InChIKey of 2-(4-chloroanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The InChIKey is QPVLMAIPXDBJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2/c21-13-7-9-14(10-8-13)22-17-18(23-11-3-4-12-23)20(25)16-6-2-1-5-15(16)19(17)24/h1-2,5-10,22H,3-4,11-12H2.
What are the key properties of 2-(4-chloroanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
2-(4-chloroanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione has a molecular weight of 352.82 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 46500624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).