2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate

C17H12N2O8 — CID 2802144

IUPAC2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate
SMILESCOCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O
InChIInChI=1S/C17H12N2O8/c1-26-4-5-27-17(21)14-8-10(19(24)25)7-13-15(14)11-3-2-9(18(22)23)6-12(11)16(13)20/h2-3,6-8H,4-5H2,1H3
InChIKeyAWYTWJUMNFGOMD-UHFFFAOYSA-N
MW372.29 g/mol
LogP2.52
Rot. Bonds6

About 2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate

2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate (PubChem CID 2802144) has the molecular formula C17H12N2O8 and a molecular weight of 372.29 g/mol. Its IUPAC name is 2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate
PubChem CID2802144
Molecular FormulaC17H12N2O8
Molecular Weight372.29 g/mol
Exact Mass372.06
IUPAC Name2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate
SMILESCOCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O
InChIInChI=1S/C17H12N2O8/c1-26-4-5-27-17(21)14-8-10(19(24)25)7-13-15(14)11-3-2-9(18(22)23)6-12(11)16(13)20/h2-3,6-8H,4-5H2,1H3
InChIKeyAWYTWJUMNFGOMD-UHFFFAOYSA-N
XLogP2.52
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-7-nitro-9-oxofluorene-4-carboxylate
CID 20683573
3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
CID 6871370
methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
CID 6796429
N-(2,4-dichlorophenyl)-2,7-dinitro-9-oxofluorene-4-carboxamide
CID 2817538
2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
CID 6836867
5-hydroxy-2-nitrofluoren-9-one
CID 5324263
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
(2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid
CID 157056550
2-fluoro-N-(2-methoxyethoxy)-5-nitrobenzamide
CID 82722467
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 24518454

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate?
The IUPAC name of 2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate (CID 2802144) is 2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate is COCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O.
What is the InChIKey of 2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate?
The InChIKey is AWYTWJUMNFGOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O8/c1-26-4-5-27-17(21)14-8-10(19(24)25)7-13-15(14)11-3-2-9(18(22)23)6-12(11)16(13)20/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate?
2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate has a molecular weight of 372.29 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate is sourced from PubChem (CID 2802144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).