ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate

C16H12N2O7 — CID 3541452

IUPACethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)c3cc([N+](=O)[O-])ccc32)o1
InChIInChI=1S/C16H12N2O7/c1-2-24-16(21)13-6-4-10(25-13)8-17-12-5-3-9(18(22)23)7-11(12)14(19)15(17)20/h3-7H,2,8H2,1H3
InChIKeyWLMXJVOOQSHCJK-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.09
Rot. Bonds5

About ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate

ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate (PubChem CID 3541452) has the molecular formula C16H12N2O7 and a molecular weight of 344.28 g/mol. Its IUPAC name is ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate
PubChem CID3541452
Molecular FormulaC16H12N2O7
Molecular Weight344.28 g/mol
Exact Mass344.06
IUPAC Nameethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)c3cc([N+](=O)[O-])ccc32)o1
InChIInChI=1S/C16H12N2O7/c1-2-24-16(21)13-6-4-10(25-13)8-17-12-5-3-9(18(22)23)7-11(12)14(19)15(17)20/h3-7H,2,8H2,1H3
InChIKeyWLMXJVOOQSHCJK-UHFFFAOYSA-N
XLogP2.09
TPSA119.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 81091282
1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
CID 102461701
1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide
CID 129218557
1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione
CID 103071868
1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
CID 115967732
1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
CID 114472761
ethyl (4S)-1-[(5-methoxycarbonylfuran-2-yl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93331639
5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
CID 43197084
5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
CID 61387358
3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid
CID 82771259
N-(2-hydroxyethyl)-2-(5-nitro-2,3-dioxoindol-1-yl)acetamide
CID 43509702

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate (CID 3541452) is ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate is CCOC(=O)c1ccc(CN2C(=O)C(=O)c3cc([N+](=O)[O-])ccc32)o1.
What is the InChIKey of ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate?
The InChIKey is WLMXJVOOQSHCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O7/c1-2-24-16(21)13-6-4-10(25-13)8-17-12-5-3-9(18(22)23)7-11(12)14(19)15(17)20/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate?
ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate has a molecular weight of 344.28 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 3541452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).