(1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid

C17H12O3 — CID 97033627

IUPAC(1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)[C@H]2c3ccccc3-c3cccc1c32
InChIInChI=1S/C17H12O3/c18-14-8-13(17(19)20)16-10-5-2-1-4-9(10)11-6-3-7-12(14)15(11)16/h1-7,13,16H,8H2,(H,19,20)/t13-,16+/m0/s1
InChIKeyIQDITGYLNALZDR-XJKSGUPXSA-N
MW264.28 g/mol
LogP3.09
Rot. Bonds1

About (1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid

(1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid (PubChem CID 97033627) has the molecular formula C17H12O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is (1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid
PubChem CID97033627
Molecular FormulaC17H12O3
Molecular Weight264.28 g/mol
Exact Mass264.08
IUPAC Name(1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)[C@H]2c3ccccc3-c3cccc1c32
InChIInChI=1S/C17H12O3/c18-14-8-13(17(19)20)16-10-5-2-1-4-9(10)11-6-3-7-12(14)15(11)16/h1-7,13,16H,8H2,(H,19,20)/t13-,16+/m0/s1
InChIKeyIQDITGYLNALZDR-XJKSGUPXSA-N
XLogP3.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid
CID 99984661
(1R,3E,10bS)-3-hydrazinylidene-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid
CID 99984654
1,2,3,10b-tetrahydrofluoranthene-1-carboxylate
CID 19738613
(3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 45102125
3-oxo-1,2-dihydroindene-1-sulfinic acid
CID 175208861
1,2-dimethyl-2,10b-dihydro-1H-fluoranthen-3-one
CID 59943597
(1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid
CID 94681694
methyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate
CID 124845890
4b,5,10b,11-tetrahydrochrysene-6,12-dione
CID 11265495
tetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13-hexaen-15-one
CID 12669081
(2R,3S)-1-(9-phenyl-9H-fluoren-1-yl)piperidine-2,3-dicarboxylic acid
CID 18650368
3-oxo-N-phenyl-1,2-dihydroindene-1-carboxamide
CID 154839553

Frequently Asked Questions

What is the IUPAC name of (1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid?
The IUPAC name of (1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid (CID 97033627) is (1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid.
What is the SMILES notation for (1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid?
The canonical SMILES for (1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid is O=C1C[C@H](C(=O)O)[C@H]2c3ccccc3-c3cccc1c32.
What is the InChIKey of (1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid?
The InChIKey is IQDITGYLNALZDR-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H12O3/c18-14-8-13(17(19)20)16-10-5-2-1-4-9(10)11-6-3-7-12(14)15(11)16/h1-7,13,16H,8H2,(H,19,20)/t13-,16+/m0/s1.
What are the key properties of (1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid?
(1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid is sourced from PubChem (CID 97033627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).