7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione

C12H12N2O2S — CID 22462447

IUPAC7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione
SMILESO=[N+]([O-])c1ccc2c(c1)NC(=S)C1CCCC21
InChIInChI=1S/C12H12N2O2S/c15-14(16)7-4-5-9-8-2-1-3-10(8)12(17)13-11(9)6-7/h4-6,8,10H,1-3H2,(H,13,17)
InChIKeyUMMDCDPDZFLOAR-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.23
Rot. Bonds1

About 7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione

7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione (PubChem CID 22462447) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione.

Molecular Properties

Compound Name7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione
PubChem CID22462447
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione
SMILESO=[N+]([O-])c1ccc2c(c1)NC(=S)C1CCCC21
InChIInChI=1S/C12H12N2O2S/c15-14(16)7-4-5-9-8-2-1-3-10(8)12(17)13-11(9)6-7/h4-6,8,10H,1-3H2,(H,13,17)
InChIKeyUMMDCDPDZFLOAR-UHFFFAOYSA-N
XLogP3.23
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one
CID 154621928
4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 91132080
(5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one
CID 100816915
6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione
CID 59410536
2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione
CID 22623059
(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
(4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
CID 68912616
(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 7060373
1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
CID 15206041
8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 4093214
2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
CID 102254993

Frequently Asked Questions

What is the IUPAC name of 7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione?
The IUPAC name of 7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione (CID 22462447) is 7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione.
What is the SMILES notation for 7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione?
The canonical SMILES for 7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione is O=[N+]([O-])c1ccc2c(c1)NC(=S)C1CCCC21.
What is the InChIKey of 7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione?
The InChIKey is UMMDCDPDZFLOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-14(16)7-4-5-9-8-2-1-3-10(8)12(17)13-11(9)6-7/h4-6,8,10H,1-3H2,(H,13,17).
What are the key properties of 7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione?
7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione has a molecular weight of 248.31 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione is sourced from PubChem (CID 22462447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).