(3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H15BrN2O2 — CID 7060443

IUPAC(3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C18H15BrN2O2/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(21(22)23)8-9-17(16)20-18/h1-2,4-10,14-15,18,20H,3H2/t14-,15-,18-/m1/s1
InChIKeyGWVXFYIUCYDRTM-IIDMSEBBSA-N
MW371.23 g/mol
LogP5.18
Rot. Bonds2

About (3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7060443) has the molecular formula C18H15BrN2O2 and a molecular weight of 371.23 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID7060443
Molecular FormulaC18H15BrN2O2
Molecular Weight371.23 g/mol
Exact Mass370.03
IUPAC Name(3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C18H15BrN2O2/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(21(22)23)8-9-17(16)20-18/h1-2,4-10,14-15,18,20H,3H2/t14-,15-,18-/m1/s1
InChIKeyGWVXFYIUCYDRTM-IIDMSEBBSA-N
XLogP5.18
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.23
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aR,4R,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322756
(3aR,4S,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322755
(3aR,4S,9bS)-4-(4-fluorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11894555
(3aR,4R,9bS)-4-(4-methylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11879087
(3aR,4S,9bS)-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 10957291
8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2967505
(3aS,4R,9bR)-7-bromo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7473275
(3aR,4S,9bS)-7-bromo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6555292
4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11904057
(3aS,4R,9bR)-8-bromo-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7187761
(3aS,4S,9bR)-8-fluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1354975
(3aS,4S,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine
CID 6973842

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7060443) is (3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2.
What is the InChIKey of (3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is GWVXFYIUCYDRTM-IIDMSEBBSA-N. The full InChI is InChI=1S/C18H15BrN2O2/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(21(22)23)8-9-17(16)20-18/h1-2,4-10,14-15,18,20H,3H2/t14-,15-,18-/m1/s1.
What are the key properties of (3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 371.23 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7060443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).