2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid

C18H11NO5 — CID 3329781

IUPAC2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(cccc13)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C18H11NO5/c20-16-13-5-1-4-11-12(18(22)23)6-7-14(15(11)13)17(21)19(16)9-10-3-2-8-24-10/h1-8H,9H2,(H,22,23)
InChIKeyYLMNGBHQUOWXJN-UHFFFAOYSA-N
MW321.29 g/mol
LogP2.93
Rot. Bonds3

About 2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid

2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid (PubChem CID 3329781) has the molecular formula C18H11NO5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
PubChem CID3329781
Molecular FormulaC18H11NO5
Molecular Weight321.29 g/mol
Exact Mass321.06
IUPAC Name2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(cccc13)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C18H11NO5/c20-16-13-5-1-4-11-12(18(22)23)6-7-14(15(11)13)17(21)19(16)9-10-3-2-8-24-10/h1-8H,9H2,(H,22,23)
InChIKeyYLMNGBHQUOWXJN-UHFFFAOYSA-N
XLogP2.93
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 786782
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 171977811
2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1106008
benzyl 4-[2-(furan-2-ylmethyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate
CID 162671090
[2-(benzylamino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2500126
N-tert-butyl-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 839536
6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione
CID 2932134
2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione
CID 13211644
2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid
CID 4033927
1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511063

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The IUPAC name of 2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid (CID 3329781) is 2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid is O=C(O)c1ccc2c3c(cccc13)C(=O)N(Cc1ccco1)C2=O.
What is the InChIKey of 2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The InChIKey is YLMNGBHQUOWXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5/c20-16-13-5-1-4-11-12(18(22)23)6-7-14(15(11)13)17(21)19(16)9-10-3-2-8-24-10/h1-8H,9H2,(H,22,23).
What are the key properties of 2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid has a molecular weight of 321.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 3329781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).