2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione

C20H14Cl2N2O3 — CID 11625506

IUPAC2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Cl)c1Cl
InChIInChI=1S/C20H14Cl2N2O3/c21-14-5-2-6-16(18(14)22)24-19(26)12-4-1-3-11-15(23-9-10-25)8-7-13(17(11)12)20(24)27/h1-8,23,25H,9-10H2
InChIKeyVRMUCHDNYLZJNE-UHFFFAOYSA-N
MW401.25 g/mol
LogP4.35
Rot. Bonds4

About 2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione

2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione (PubChem CID 11625506) has the molecular formula C20H14Cl2N2O3 and a molecular weight of 401.25 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
PubChem CID11625506
Molecular FormulaC20H14Cl2N2O3
Molecular Weight401.25 g/mol
Exact Mass400.04
IUPAC Name2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Cl)c1Cl
InChIInChI=1S/C20H14Cl2N2O3/c21-14-5-2-6-16(18(14)22)24-19(26)12-4-1-3-11-15(23-9-10-25)8-7-13(17(11)12)20(24)27/h1-8,23,25H,9-10H2
InChIKeyVRMUCHDNYLZJNE-UHFFFAOYSA-N
XLogP4.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11596714
6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione
CID 12049294
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
3-(2-hydroxyethylamino)benzo[b]phenalen-7-one
CID 12007934
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1016063
(2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid
CID 11653317
6-(2-aminoethylamino)-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 11566147
6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 89468093
6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione
CID 11603937
6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 15404948
2-(2,3,4-trichloroanilino)ethanol
CID 154157702

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione (CID 11625506) is 2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Cl)c1Cl.
What is the InChIKey of 2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione?
The InChIKey is VRMUCHDNYLZJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O3/c21-14-5-2-6-16(18(14)22)24-19(26)12-4-1-3-11-15(23-9-10-25)8-7-13(17(11)12)20(24)27/h1-8,23,25H,9-10H2.
What are the key properties of 2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione?
2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 401.25 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 11625506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).