2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol

C18H15IN2O3 — CID 17240926

IUPAC2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C2Nc3ccc(I)cc3C3C=CCC32)c1
InChIInChI=1S/C18H15IN2O3/c19-10-4-6-16-14(8-10)12-2-1-3-13(12)18(20-16)15-9-11(21(23)24)5-7-17(15)22/h1-2,4-9,12-13,18,20,22H,3H2
InChIKeyFIWYGBZAJQNJPI-UHFFFAOYSA-N
MW434.23 g/mol
LogP4.73
Rot. Bonds2

About 2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol

2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol (PubChem CID 17240926) has the molecular formula C18H15IN2O3 and a molecular weight of 434.23 g/mol. Its IUPAC name is 2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol.

Molecular Properties

Compound Name2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol
PubChem CID17240926
Molecular FormulaC18H15IN2O3
Molecular Weight434.23 g/mol
Exact Mass434.01
IUPAC Name2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C2Nc3ccc(I)cc3C3C=CCC32)c1
InChIInChI=1S/C18H15IN2O3/c19-10-4-6-16-14(8-10)12-2-1-3-13(12)18(20-16)15-9-11(21(23)24)5-7-17(15)22/h1-2,4-9,12-13,18,20,22H,3H2
InChIKeyFIWYGBZAJQNJPI-UHFFFAOYSA-N
XLogP4.73
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.23
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol
CID 17236745
4-nitro-2-(8-propoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17241010
4-nitro-2-(8-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17241014
(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
4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240903
(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
(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 797607
(3aR,4S,9bS)-4-(4-fluorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11894555
N-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240908
(3aR,4R,9bS)-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7433595

Frequently Asked Questions

What is the IUPAC name of 2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol?
The IUPAC name of 2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol (CID 17240926) is 2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol.
What is the SMILES notation for 2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol?
The canonical SMILES for 2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(C2Nc3ccc(I)cc3C3C=CCC32)c1.
What is the InChIKey of 2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol?
The InChIKey is FIWYGBZAJQNJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O3/c19-10-4-6-16-14(8-10)12-2-1-3-13(12)18(20-16)15-9-11(21(23)24)5-7-17(15)22/h1-2,4-9,12-13,18,20,22H,3H2.
What are the key properties of 2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol?
2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol has a molecular weight of 434.23 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol is sourced from PubChem (CID 17240926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).