3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane

C21H17ClN2O4 — CID 143425633

IUPAC3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane
SMILESCC.Nc1ccc2c3c(cccc13)C(=O)N(c1cc(C(=O)O)ccc1Cl)C2=O
InChIInChI=1S/C19H11ClN2O4.C2H6/c20-13-6-4-9(19(25)26)8-15(13)22-17(23)11-3-1-2-10-14(21)7-5-12(16(10)11)18(22)24;1-2/h1-8H,21H2,(H,25,26);1-2H3
InChIKeyWBIHJRBKHCOEPN-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.60
Rot. Bonds2

About 3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane

3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane (PubChem CID 143425633) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is 3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane.

Molecular Properties

Compound Name3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane
PubChem CID143425633
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC Name3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane
SMILESCC.Nc1ccc2c3c(cccc13)C(=O)N(c1cc(C(=O)O)ccc1Cl)C2=O
InChIInChI=1S/C19H11ClN2O4.C2H6/c20-13-6-4-9(19(25)26)8-15(13)22-17(23)11-3-1-2-10-14(21)7-5-12(16(10)11)18(22)24;1-2/h1-8H,21H2,(H,25,26);1-2H3
InChIKeyWBIHJRBKHCOEPN-UHFFFAOYSA-N
XLogP4.60
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid
CID 60998970
6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione
CID 87393683
3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid
CID 4079543
4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
CID 58882028
2-(2,3-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 761478
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid
CID 101498654
4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 126607991
2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
2-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 168517524
propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate
CID 168516562
6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1016063
4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid
CID 43446726

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane?
The IUPAC name of 3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane (CID 143425633) is 3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane.
What is the SMILES notation for 3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane?
The canonical SMILES for 3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane is CC.Nc1ccc2c3c(cccc13)C(=O)N(c1cc(C(=O)O)ccc1Cl)C2=O.
What is the InChIKey of 3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane?
The InChIKey is WBIHJRBKHCOEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN2O4.C2H6/c20-13-6-4-9(19(25)26)8-15(13)22-17(23)11-3-1-2-10-14(21)7-5-12(16(10)11)18(22)24;1-2/h1-8H,21H2,(H,25,26);1-2H3.
What are the key properties of 3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane?
3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane has a molecular weight of 396.83 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane is sourced from PubChem (CID 143425633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).