2-methyl-3-(pyrrolidine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione

C18H15NO4 — CID 701357

IUPAC2-methyl-3-(pyrrolidine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione
SMILESCc1oc2c(c1C(=O)N1CCCC1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H15NO4/c1-10-13(18(22)19-8-4-5-9-19)14-15(20)11-6-2-3-7-12(11)16(21)17(14)23-10/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyFSUJMOUCPBELOB-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.60
Rot. Bonds1

About 2-methyl-3-(pyrrolidine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione

2-methyl-3-(pyrrolidine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione (PubChem CID 701357) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-methyl-3-(pyrrolidine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-methyl-3-(pyrrolidine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione
PubChem CID701357
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name2-methyl-3-(pyrrolidine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione
SMILESCc1oc2c(c1C(=O)N1CCCC1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H15NO4/c1-10-13(18(22)19-8-4-5-9-19)14-15(20)11-6-2-3-7-12(11)16(21)17(14)23-10/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyFSUJMOUCPBELOB-UHFFFAOYSA-N
XLogP2.60
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-3-(4-methylpiperidine-1-carbonyl)benzo[f]benzofuran-4,9-quinone
CID 1382506
1-(4,9-Diketo-2-methyl-benzo[f]benzofuran-3-carbonyl)isonipecotic acid ethyl ester
CID 1179668
N-(tert-butyl)(2-methyl-4,9-dioxonaphtho[2,3-b]furan-3-yl)carboxamide
CID 701359
N-isopentyl-2-methyl-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-carboxamide
CID 701360
2-Methyl-3-(morpholine-4-carbonyl)benzo[f]benzofuran-4,9-quinone
CID 1382504
2-methyl-N-(3-morpholin-4-ylpropyl)-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-carboxamide
CID 1631709
2-methyl-4,9-dioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide
CID 145362855
2-Methyl-3-[(4-methylpiperazinyl)carbonyl]naphtho[2,3-b]furan-4,9-dione
CID 1382508
N-[2-(diethylamino)ethyl]-2-methyl-4,9-dioxo-4H,9H-naphtho[2,3-b]furan-3-carboxamide
CID 1631707
N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxo-3-benzo[f]benzofurancarboxamide
CID 2142305
2-methyl-4,9-dioxo-N-(tetrahydrofuran-2-ylmethyl)-4,9-dihydronaphtho[2,3-b]furan-3-carboxamide
CID 4059376
Ethyl 1-[(2-methyl-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-yl)carbonyl]piperidine-3-carboxylate
CID 4102620

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(pyrrolidine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-methyl-3-(pyrrolidine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione (CID 701357) is 2-methyl-3-(pyrrolidine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-methyl-3-(pyrrolidine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-methyl-3-(pyrrolidine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione is Cc1oc2c(c1C(=O)N1CCCC1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-methyl-3-(pyrrolidine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione?
The InChIKey is FSUJMOUCPBELOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-10-13(18(22)19-8-4-5-9-19)14-15(20)11-6-2-3-7-12(11)16(21)17(14)23-10/h2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of 2-methyl-3-(pyrrolidine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione?
2-methyl-3-(pyrrolidine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione has a molecular weight of 309.32 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(pyrrolidine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 701357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).