8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H14Cl2N2O2 — CID 17240125

IUPAC8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1cc(C2Nc3ccc(Cl)cc3C3C=CCC32)ccc1Cl
InChIInChI=1S/C18H14Cl2N2O2/c19-11-5-7-16-14(9-11)12-2-1-3-13(12)18(21-16)10-4-6-15(20)17(8-10)22(23)24/h1-2,4-9,12-13,18,21H,3H2
InChIKeyZUQUCSWFSWZVKP-UHFFFAOYSA-N
MW361.23 g/mol
LogP5.73
Rot. Bonds2

About 8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17240125) has the molecular formula C18H14Cl2N2O2 and a molecular weight of 361.23 g/mol. Its IUPAC name is 8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17240125
Molecular FormulaC18H14Cl2N2O2
Molecular Weight361.23 g/mol
Exact Mass360.04
IUPAC Name8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1cc(C2Nc3ccc(Cl)cc3C3C=CCC32)ccc1Cl
InChIInChI=1S/C18H14Cl2N2O2/c19-11-5-7-16-14(9-11)12-2-1-3-13(12)18(21-16)10-4-6-15(20)17(8-10)22(23)24/h1-2,4-9,12-13,18,21H,3H2
InChIKeyZUQUCSWFSWZVKP-UHFFFAOYSA-N
XLogP5.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.23
LogP ≤ 55.73
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)-4-(4-chloro-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123398
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677753
(3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124833639
(3aS,4S,9bR)-8-chloro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1131322
4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240137
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156638
4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240134
8-(azepan-1-ylsulfonyl)-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240160
(3aS,4R,9bS)-6,7-dichloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26100400
(3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 668739
(3aR,4R,9bR)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6919311
(3aS,4R,9bS)-6-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26100240

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17240125) is 8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1cc(C2Nc3ccc(Cl)cc3C3C=CCC32)ccc1Cl.
What is the InChIKey of 8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is ZUQUCSWFSWZVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2/c19-11-5-7-16-14(9-11)12-2-1-3-13(12)18(21-16)10-4-6-15(20)17(8-10)22(23)24/h1-2,4-9,12-13,18,21H,3H2.
What are the key properties of 8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 361.23 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17240125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).