ethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one

C11H12FNO3 — CID 142529612

IUPACethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one
SMILESCC.O=C1CCc2c([N+](=O)[O-])ccc(F)c21
InChIInChI=1S/C9H6FNO3.C2H6/c10-6-2-3-7(11(13)14)5-1-4-8(12)9(5)6;1-2/h2-3H,1,4H2;1-2H3
InChIKeyPTTFVJVWVSDOPK-UHFFFAOYSA-N
MW225.22 g/mol
LogP2.89
Rot. Bonds1

About ethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one

ethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one (PubChem CID 142529612) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is ethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one.

Molecular Properties

Compound Nameethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one
PubChem CID142529612
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Nameethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one
SMILESCC.O=C1CCc2c([N+](=O)[O-])ccc(F)c21
InChIInChI=1S/C9H6FNO3.C2H6/c10-6-2-3-7(11(13)14)5-1-4-8(12)9(5)6;1-2/h2-3H,1,4H2;1-2H3
InChIKeyPTTFVJVWVSDOPK-UHFFFAOYSA-N
XLogP2.89
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

7-fluoro-4-methoxy-2,3-dihydroinden-1-one
CID 53486405
3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509
8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
CID 18687398
5-fluoro-2-methyl-8-nitro-3,4-dihydro-1H-isoquinoline
CID 141134359
4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile
CID 19990792
5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one
CID 118000468
6-fluoro-2-methyl-3-nitrobenzenethiol
CID 130849844
6-methyl-4-nitro-2,3-dihydroinden-1-one
CID 20643039
1-(4-fluoro-7-nitro-2,3-dihydroindol-1-yl)ethanone
CID 156632941
7-nitro-2,3-dihydroinden-1-one
CID 45072698
ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141197327
ethyl 7-fluoro-1-oxo-2,3-dihydroindene-4-carboxylate
CID 135338938

Frequently Asked Questions

What is the IUPAC name of ethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one?
The IUPAC name of ethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one (CID 142529612) is ethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one.
What is the SMILES notation for ethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one?
The canonical SMILES for ethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one is CC.O=C1CCc2c([N+](=O)[O-])ccc(F)c21.
What is the InChIKey of ethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one?
The InChIKey is PTTFVJVWVSDOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO3.C2H6/c10-6-2-3-7(11(13)14)5-1-4-8(12)9(5)6;1-2/h2-3H,1,4H2;1-2H3.
What are the key properties of ethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one?
ethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one has a molecular weight of 225.22 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one is sourced from PubChem (CID 142529612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).