4-fluoro-7-nitro-2,3-dihydro-1H-indene;7-fluoro-4-nitro-2,3-dihydro-1H-inden-1-ol

C18H16F2N2O5 — CID 159569103

IUPAC4-fluoro-7-nitro-2,3-dihydro-1H-indene;7-fluoro-4-nitro-2,3-dihydro-1H-inden-1-ol
SMILESO=[N+]([O-])c1ccc(F)c2c1CCC2.O=[N+]([O-])c1ccc(F)c2c1CCC2O
InChIInChI=1S/C9H8FNO3.C9H8FNO2/c10-6-2-3-7(11(13)14)5-1-4-8(12)9(5)6;10-8-4-5-9(11(12)13)7-3-1-2-6(7)8/h2-3,8,12H,1,4H2;4-5H,1-3H2
InChIKeyMHOWKULQXLBPRL-UHFFFAOYSA-N
MW378.33 g/mol
LogP3.94
Rot. Bonds2

About 4-fluoro-7-nitro-2,3-dihydro-1H-indene;7-fluoro-4-nitro-2,3-dihydro-1H-inden-1-ol

4-fluoro-7-nitro-2,3-dihydro-1H-indene;7-fluoro-4-nitro-2,3-dihydro-1H-inden-1-ol (PubChem CID 159569103) has the molecular formula C18H16F2N2O5 and a molecular weight of 378.33 g/mol. Its IUPAC name is 4-fluoro-7-nitro-2,3-dihydro-1H-indene;7-fluoro-4-nitro-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name4-fluoro-7-nitro-2,3-dihydro-1H-indene;7-fluoro-4-nitro-2,3-dihydro-1H-inden-1-ol
PubChem CID159569103
Molecular FormulaC18H16F2N2O5
Molecular Weight378.33 g/mol
Exact Mass378.10
IUPAC Name4-fluoro-7-nitro-2,3-dihydro-1H-indene;7-fluoro-4-nitro-2,3-dihydro-1H-inden-1-ol
SMILESO=[N+]([O-])c1ccc(F)c2c1CCC2.O=[N+]([O-])c1ccc(F)c2c1CCC2O
InChIInChI=1S/C9H8FNO3.C9H8FNO2/c10-6-2-3-7(11(13)14)5-1-4-8(12)9(5)6;10-8-4-5-9(11(12)13)7-3-1-2-6(7)8/h2-3,8,12H,1,4H2;4-5H,1-3H2
InChIKeyMHOWKULQXLBPRL-UHFFFAOYSA-N
XLogP3.94
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 53.94
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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5-fluoro-2-methyl-8-nitro-3,4-dihydro-1H-isoquinoline
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ethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one
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(3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol
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2-(2,6-difluoro-3-nitrophenyl)-1,3-dioxolane
CID 118095403
ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141197327
[(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone
CID 10646275
3-(2,6-difluoro-3-nitrophenyl)pyrrolidine
CID 130039488
3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509
2-bromo-6-fluoro-3-nitrophenol
CID 119015559

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-nitro-2,3-dihydro-1H-indene;7-fluoro-4-nitro-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of 4-fluoro-7-nitro-2,3-dihydro-1H-indene;7-fluoro-4-nitro-2,3-dihydro-1H-inden-1-ol (CID 159569103) is 4-fluoro-7-nitro-2,3-dihydro-1H-indene;7-fluoro-4-nitro-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for 4-fluoro-7-nitro-2,3-dihydro-1H-indene;7-fluoro-4-nitro-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for 4-fluoro-7-nitro-2,3-dihydro-1H-indene;7-fluoro-4-nitro-2,3-dihydro-1H-inden-1-ol is O=[N+]([O-])c1ccc(F)c2c1CCC2.O=[N+]([O-])c1ccc(F)c2c1CCC2O.
What is the InChIKey of 4-fluoro-7-nitro-2,3-dihydro-1H-indene;7-fluoro-4-nitro-2,3-dihydro-1H-inden-1-ol?
The InChIKey is MHOWKULQXLBPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3.C9H8FNO2/c10-6-2-3-7(11(13)14)5-1-4-8(12)9(5)6;10-8-4-5-9(11(12)13)7-3-1-2-6(7)8/h2-3,8,12H,1,4H2;4-5H,1-3H2.
What are the key properties of 4-fluoro-7-nitro-2,3-dihydro-1H-indene;7-fluoro-4-nitro-2,3-dihydro-1H-inden-1-ol?
4-fluoro-7-nitro-2,3-dihydro-1H-indene;7-fluoro-4-nitro-2,3-dihydro-1H-inden-1-ol has a molecular weight of 378.33 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-nitro-2,3-dihydro-1H-indene;7-fluoro-4-nitro-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 159569103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).