(3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H14ClN3O4 — CID 126163735

IUPAC(3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2
InChIInChI=1S/C18H14ClN3O4/c19-15-9-10(21(23)24)8-14-11-5-3-6-12(11)17(20-18(14)15)13-4-1-2-7-16(13)22(25)26/h1-5,7-9,11-12,17,20H,6H2/t11-,12-,17-/m1/s1
InChIKeyJFPQMRIDGYFWAH-PSTGCABASA-N
MW371.78 g/mol
LogP4.98
Rot. Bonds3

About (3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126163735) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is (3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126163735
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Name(3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2
InChIInChI=1S/C18H14ClN3O4/c19-15-9-10(21(23)24)8-14-11-5-3-6-12(11)17(20-18(14)15)13-4-1-2-7-16(13)22(25)26/h1-5,7-9,11-12,17,20H,6H2/t11-,12-,17-/m1/s1
InChIKeyJFPQMRIDGYFWAH-PSTGCABASA-N
XLogP4.98
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241544
(3aR,4S,9bS)-6-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11878410
(3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159652
(3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126176497
(3aR,4R,9bR)-6-chloro-4-(4-methylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126158860
(3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160294
(3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126174317
(3aR,4R,9bR)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7070699
(3aS,4R,9bS)-8-bromo-6-fluoro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126170772
(3aS,4S,9bR)-6-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7316641
(3aS,4S,9bS)-6-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896700
(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7390434

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126163735) is (3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2.
What is the InChIKey of (3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is JFPQMRIDGYFWAH-PSTGCABASA-N. The full InChI is InChI=1S/C18H14ClN3O4/c19-15-9-10(21(23)24)8-14-11-5-3-6-12(11)17(20-18(14)15)13-4-1-2-7-16(13)22(25)26/h1-5,7-9,11-12,17,20H,6H2/t11-,12-,17-/m1/s1.
What are the key properties of (3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 371.78 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126163735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).