6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione

C22H12ClNO2 — CID 1016063

IUPAC6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Cl)ccc(c23)C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C22H12ClNO2/c23-18-12-11-17-20-15(18)8-4-9-16(20)21(25)24(22(17)26)19-10-3-6-13-5-1-2-7-14(13)19/h1-12H
InChIKeySGUANJHUERUZTK-UHFFFAOYSA-N
MW357.80 g/mol
LogP5.45
Rot. Bonds1

About 6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione

6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 1016063) has the molecular formula C22H12ClNO2 and a molecular weight of 357.80 g/mol. Its IUPAC name is 6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID1016063
Molecular FormulaC22H12ClNO2
Molecular Weight357.80 g/mol
Exact Mass357.06
IUPAC Name6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Cl)ccc(c23)C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C22H12ClNO2/c23-18-12-11-17-20-15(18)8-4-9-16(20)21(25)24(22(17)26)19-10-3-6-13-5-1-2-7-14(13)19/h1-12H
InChIKeySGUANJHUERUZTK-UHFFFAOYSA-N
XLogP5.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.80
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione (CID 1016063) is 6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1c1cccc2ccccc12.
What is the InChIKey of 6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is SGUANJHUERUZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClNO2/c23-18-12-11-17-20-15(18)8-4-9-16(20)21(25)24(22(17)26)19-10-3-6-13-5-1-2-7-14(13)19/h1-12H.
What are the key properties of 6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione?
6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 357.80 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1016063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).