(4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline

C13H16N2O2 — CID 68912616

IUPAC(4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H]1CCCN[C@H]1CC2
InChIInChI=1S/C13H16N2O2/c16-15(17)10-5-3-9-4-6-13-11(12(9)8-10)2-1-7-14-13/h3,5,8,11,13-14H,1-2,4,6-7H2/t11-,13-/m0/s1
InChIKeyXZABQDADIYZSMJ-AAEUAGOBSA-N
MW232.28 g/mol
LogP2.38
Rot. Bonds1

About (4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline

(4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline (PubChem CID 68912616) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline.

Molecular Properties

Compound Name(4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
PubChem CID68912616
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H]1CCCN[C@H]1CC2
InChIInChI=1S/C13H16N2O2/c16-15(17)10-5-3-9-4-6-13-11(12(9)8-10)2-1-7-14-13/h3,5,8,11,13-14H,1-2,4,6-7H2/t11-,13-/m0/s1
InChIKeyXZABQDADIYZSMJ-AAEUAGOBSA-N
XLogP2.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.38
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'}

Analyze (4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline with MolForge

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Related Compounds

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CID 55278481
7-nitro-1,2,3,4-tetrahydronaphthalen-1-ol
CID 11008778
N,N-dimethyl-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 54164704
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 22391802
(2R)-2-(2-methoxy-5-nitrophenyl)pyrrolidine
CID 66519478
2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine
CID 13350945
(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828
3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 10242083
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
CID 66694887
(4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine
CID 67223868
(2S)-2-(2-fluoro-5-nitrophenyl)azetidine;hydrochloride
CID 171196811
6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683457

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline?
The IUPAC name of (4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline (CID 68912616) is (4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline.
What is the SMILES notation for (4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline?
The canonical SMILES for (4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline is O=[N+]([O-])c1ccc2c(c1)[C@@H]1CCCN[C@H]1CC2.
What is the InChIKey of (4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline?
The InChIKey is XZABQDADIYZSMJ-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-15(17)10-5-3-9-4-6-13-11(12(9)8-10)2-1-7-14-13/h3,5,8,11,13-14H,1-2,4,6-7H2/t11-,13-/m0/s1.
What are the key properties of (4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline?
(4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline has a molecular weight of 232.28 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline is sourced from PubChem (CID 68912616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).