9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

C18H15N3O5 — CID 17241547

IUPAC9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESO=[N+]([O-])c1ccccc1C1Nc2c(O)ccc([N+](=O)[O-])c2C2C=CCC21
InChIInChI=1S/C18H15N3O5/c22-15-9-8-14(21(25)26)16-10-5-3-6-11(10)17(19-18(15)16)12-4-1-2-7-13(12)20(23)24/h1-5,7-11,17,19,22H,6H2
InChIKeyYKMWHMCWEGVCFN-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.04
Rot. Bonds3

About 9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (PubChem CID 17241547) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is 9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

Molecular Properties

Compound Name9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
PubChem CID17241547
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESO=[N+]([O-])c1ccccc1C1Nc2c(O)ccc([N+](=O)[O-])c2C2C=CCC21
InChIInChI=1S/C18H15N3O5/c22-15-9-8-14(21(25)26)16-10-5-3-6-11(10)17(19-18(15)16)12-4-1-2-7-13(12)20(23)24/h1-5,7-11,17,19,22H,6H2
InChIKeyYKMWHMCWEGVCFN-UHFFFAOYSA-N
XLogP4.04
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17239207
2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17240596
(3aR,4S,9bR)-6-methoxy-9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29126324
(3aR,4S,9bS)-6-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11878410
(3aS,4R,9bR)-8,9-dimethyl-6-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7316571
(3aS,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156774
(3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156772
(3aR,4R,9bR)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7070699
(3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160294
(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
4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 4232777

Frequently Asked Questions

What is the IUPAC name of 9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The IUPAC name of 9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (CID 17241547) is 9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.
What is the SMILES notation for 9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The canonical SMILES for 9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is O=[N+]([O-])c1ccccc1C1Nc2c(O)ccc([N+](=O)[O-])c2C2C=CCC21.
What is the InChIKey of 9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The InChIKey is YKMWHMCWEGVCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c22-15-9-8-14(21(25)26)16-10-5-3-6-11(10)17(19-18(15)16)12-4-1-2-7-13(12)20(23)24/h1-5,7-11,17,19,22H,6H2.
What are the key properties of 9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol has a molecular weight of 353.33 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is sourced from PubChem (CID 17241547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).