ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate

C19H13NO4 — CID 5522952

IUPACethyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate
SMILESCCOC(=O)C1=C2C3=CC=CC=C3C(=O)C4=C2C(=CC=C4)NC1=O
InChIInChI=1S/C19H13NO4/c1-2-24-19(23)16-15-10-6-3-4-7-11(10)17(21)12-8-5-9-13(14(12)15)20-18(16)22/h3-9H,2H2,1H3,(H,20,22)
InChIKeyUFJGFNHRMPMALC-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.50
Rot. Bonds3

About ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate

ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate (PubChem CID 5522952) has the molecular formula C19H13NO4 and a molecular weight of 319.30 g/mol. Its IUPAC name is ethyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate.

Molecular Properties

Compound Nameethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate
PubChem CID5522952
Molecular FormulaC19H13NO4
Molecular Weight319.30 g/mol
Exact Mass319.08
IUPAC Nameethyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate
SMILESCCOC(=O)C1=C2C3=CC=CC=C3C(=O)C4=C2C(=CC=C4)NC1=O
InChIInChI=1S/C19H13NO4/c1-2-24-19(23)16-15-10-6-3-4-7-11(10)17(21)12-8-5-9-13(14(12)15)20-18(16)22/h3-9H,2H2,1H3,(H,20,22)
InChIKeyUFJGFNHRMPMALC-UHFFFAOYSA-N
XLogP2.50
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity623

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate with MolForge

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Related Compounds

ethyl 3-methyl-2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate
CID 906418
N-(9,10-Dioxo-9,10-dihydro-phenanthren-3-yl)-succinamic acid methyl ester
CID 10854418
N,N'-(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)bisacetamide
CID 23032
N-(9,10-Dioxo-9,10-dihydro-phenanthren-1-yl)-succinamic acid methyl ester
CID 10404797
N-Anthraquinon-1-ylacetamide
CID 76760
Acetamide, N,N'-bis(9,10-dihydro-9,10-dioxo-1,5-anthracenediyl)bis-
CID 67208
Reactive Blue 247
CID 72941647
N-(9,10-Dioxo-9,10-dihydro-1-anthracenyl)butanamide
CID 4269884
ethyl 6-chloro-2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate
CID 5774988
(7,8-Dioxo-5-phenyl-7,8-dihydro-naphthalen-1-yl)-carbamic acid ethyl ester
CID 44300994
methyl (E)-3-[4-[(E)-2-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenyl]ethenyl]phenyl]prop-2-enoate
CID 156019768
3H-Naphtho[1,2,3-de]quinoline-1-carboxylic acid, 6-bromo-2,7-dihydro-4-methyl-2,7-dioxo-, ethyl ester
CID 5358227

Frequently Asked Questions

What is the IUPAC name of ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate?
The IUPAC name of ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate (CID 5522952) is ethyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate.
What is the SMILES notation for ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate?
The canonical SMILES for ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate is CCOC(=O)C1=C2C3=CC=CC=C3C(=O)C4=C2C(=CC=C4)NC1=O.
What is the InChIKey of ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate?
The InChIKey is UFJGFNHRMPMALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4/c1-2-24-19(23)16-15-10-6-3-4-7-11(10)17(21)12-8-5-9-13(14(12)15)20-18(16)22/h3-9H,2H2,1H3,(H,20,22).
What are the key properties of ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate?
ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate has a molecular weight of 319.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate is sourced from PubChem (CID 5522952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).