2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione

C20H18N2O2 — CID 90745181

IUPAC2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione
SMILESO=C1/C(=N\c2ccccc2)C(N2CCCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H18N2O2/c23-19-15-10-4-5-11-16(15)20(24)18(22-12-6-7-13-22)17(19)21-14-8-2-1-3-9-14/h1-5,8-11,18H,6-7,12-13H2/b21-17-
InChIKeyRVXKTTNQDHLNCT-FXBPSFAMSA-N
MW318.38 g/mol
LogP3.30
Rot. Bonds2

About 2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione

2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione (PubChem CID 90745181) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione
PubChem CID90745181
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione
SMILESO=C1/C(=N\c2ccccc2)C(N2CCCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H18N2O2/c23-19-15-10-4-5-11-16(15)20(24)18(22-12-6-7-13-22)17(19)21-14-8-2-1-3-9-14/h1-5,8-11,18H,6-7,12-13H2/b21-17-
InChIKeyRVXKTTNQDHLNCT-FXBPSFAMSA-N
XLogP3.30
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione (CID 90745181) is 2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione is O=C1/C(=N\c2ccccc2)C(N2CCCC2)C(=O)c2ccccc21.
What is the InChIKey of 2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The InChIKey is RVXKTTNQDHLNCT-FXBPSFAMSA-N. The full InChI is InChI=1S/C20H18N2O2/c23-19-15-10-4-5-11-16(15)20(24)18(22-12-6-7-13-22)17(19)21-14-8-2-1-3-9-14/h1-5,8-11,18H,6-7,12-13H2/b21-17-.
What are the key properties of 2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione has a molecular weight of 318.38 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylimino-3-pyrrolidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 90745181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).