methyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate

C11H9F2NO5 — CID 167514643

IUPACmethyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(O)Cc2c(F)cc([N+](=O)[O-])c(F)c2C1
InChIInChI=1S/C11H9F2NO5/c1-19-10(15)11(16)3-5-6(4-11)9(13)8(14(17)18)2-7(5)12/h2,16H,3-4H2,1H3
InChIKeyFYXPGTOKDKPAIA-UHFFFAOYSA-N
MW273.19 g/mol
LogP0.88
Rot. Bonds2

About methyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate

methyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate (PubChem CID 167514643) has the molecular formula C11H9F2NO5 and a molecular weight of 273.19 g/mol. Its IUPAC name is methyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate
PubChem CID167514643
Molecular FormulaC11H9F2NO5
Molecular Weight273.19 g/mol
Exact Mass273.04
IUPAC Namemethyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(O)Cc2c(F)cc([N+](=O)[O-])c(F)c2C1
InChIInChI=1S/C11H9F2NO5/c1-19-10(15)11(16)3-5-6(4-11)9(13)8(14(17)18)2-7(5)12/h2,16H,3-4H2,1H3
InChIKeyFYXPGTOKDKPAIA-UHFFFAOYSA-N
XLogP0.88
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-fluoro-3-nitrobenzoate
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methyl 2-fluoro-5-methyl-4-nitrobenzoate
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methyl 5-chloro-2-fluoro-4-nitrobenzoate
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methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate
CID 79773539
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate
CID 118612852
methyl 2-cyano-4-fluoro-5-nitrobenzoate
CID 134647263

Frequently Asked Questions

What is the IUPAC name of methyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate?
The IUPAC name of methyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate (CID 167514643) is methyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate is COC(=O)C1(O)Cc2c(F)cc([N+](=O)[O-])c(F)c2C1.
What is the InChIKey of methyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate?
The InChIKey is FYXPGTOKDKPAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO5/c1-19-10(15)11(16)3-5-6(4-11)9(13)8(14(17)18)2-7(5)12/h2,16H,3-4H2,1H3.
What are the key properties of methyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate?
methyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate has a molecular weight of 273.19 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 167514643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).