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

C18H15N3O4 — CID 2848599

IUPAC8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1cccc(C2Nc3ccc([N+](=O)[O-])cc3C3C=CCC32)c1
InChIInChI=1S/C18H15N3O4/c22-20(23)12-4-1-3-11(9-12)18-15-6-2-5-14(15)16-10-13(21(24)25)7-8-17(16)19-18/h1-5,7-10,14-15,18-19H,6H2
InChIKeyPADQUVZDTGNTLH-UHFFFAOYSA-N
MW337.34 g/mol
LogP4.33
Rot. Bonds3

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

8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2848599) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID2848599
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1cccc(C2Nc3ccc([N+](=O)[O-])cc3C3C=CCC32)c1
InChIInChI=1S/C18H15N3O4/c22-20(23)12-4-1-3-11(9-12)18-15-6-2-5-14(15)16-10-13(21(24)25)7-8-17(16)19-18/h1-5,7-10,14-15,18-19H,6H2
InChIKeyPADQUVZDTGNTLH-UHFFFAOYSA-N
XLogP4.33
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of 8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2848599) is 8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1cccc(C2Nc3ccc([N+](=O)[O-])cc3C3C=CCC32)c1.
What is the InChIKey of 8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is PADQUVZDTGNTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-20(23)12-4-1-3-11(9-12)18-15-6-2-5-14(15)16-10-13(21(24)25)7-8-17(16)19-18/h1-5,7-10,14-15,18-19H,6H2.
What are the key properties of 8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 337.34 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2848599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).