2-butylnaphtho[2,3-f]isoindole-1,3-dione

C20H17NO2 — CID 58821977

IUPAC2-butylnaphtho[2,3-f]isoindole-1,3-dione
SMILESCCCCN1C(=O)c2cc3cc4ccccc4cc3cc2C1=O
InChIInChI=1S/C20H17NO2/c1-2-3-8-21-19(22)17-11-15-9-13-6-4-5-7-14(13)10-16(15)12-18(17)20(21)23/h4-7,9-12H,2-3,8H2,1H3
InChIKeyGRXDMSCXVZIMJU-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.39
Rot. Bonds3

About 2-butylnaphtho[2,3-f]isoindole-1,3-dione

2-butylnaphtho[2,3-f]isoindole-1,3-dione (PubChem CID 58821977) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-butylnaphtho[2,3-f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-butylnaphtho[2,3-f]isoindole-1,3-dione
PubChem CID58821977
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name2-butylnaphtho[2,3-f]isoindole-1,3-dione
SMILESCCCCN1C(=O)c2cc3cc4ccccc4cc3cc2C1=O
InChIInChI=1S/C20H17NO2/c1-2-3-8-21-19(22)17-11-15-9-13-6-4-5-7-14(13)10-16(15)12-18(17)20(21)23/h4-7,9-12H,2-3,8H2,1H3
InChIKeyGRXDMSCXVZIMJU-UHFFFAOYSA-N
XLogP4.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butylnaphtho[2,3-f]isoindole-1,3-dione?
The IUPAC name of 2-butylnaphtho[2,3-f]isoindole-1,3-dione (CID 58821977) is 2-butylnaphtho[2,3-f]isoindole-1,3-dione.
What is the SMILES notation for 2-butylnaphtho[2,3-f]isoindole-1,3-dione?
The canonical SMILES for 2-butylnaphtho[2,3-f]isoindole-1,3-dione is CCCCN1C(=O)c2cc3cc4ccccc4cc3cc2C1=O.
What is the InChIKey of 2-butylnaphtho[2,3-f]isoindole-1,3-dione?
The InChIKey is GRXDMSCXVZIMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2/c1-2-3-8-21-19(22)17-11-15-9-13-6-4-5-7-14(13)10-16(15)12-18(17)20(21)23/h4-7,9-12H,2-3,8H2,1H3.
What are the key properties of 2-butylnaphtho[2,3-f]isoindole-1,3-dione?
2-butylnaphtho[2,3-f]isoindole-1,3-dione has a molecular weight of 303.36 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylnaphtho[2,3-f]isoindole-1,3-dione is sourced from PubChem (CID 58821977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).