8-ethoxy-6-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C17H22N2O3 — CID 2868149

IUPAC8-ethoxy-6-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1cc2c(c([N+](=O)[O-])c1)NC(C(C)C)C1CC=CC21
InChIInChI=1S/C17H22N2O3/c1-4-22-11-8-14-12-6-5-7-13(12)16(10(2)3)18-17(14)15(9-11)19(20)21/h5-6,8-10,12-13,16,18H,4,7H2,1-3H3
InChIKeyXGGJKNBTMWAYSB-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.10
Rot. Bonds4

About 8-ethoxy-6-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

8-ethoxy-6-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2868149) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 8-ethoxy-6-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name8-ethoxy-6-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID2868149
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name8-ethoxy-6-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1cc2c(c([N+](=O)[O-])c1)NC(C(C)C)C1CC=CC21
InChIInChI=1S/C17H22N2O3/c1-4-22-11-8-14-12-6-5-7-13(12)16(10(2)3)18-17(14)15(9-11)19(20)21/h5-6,8-10,12-13,16,18H,4,7H2,1-3H3
InChIKeyXGGJKNBTMWAYSB-UHFFFAOYSA-N
XLogP4.10
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-ethoxy-6-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 8-ethoxy-6-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2868149) is 8-ethoxy-6-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 8-ethoxy-6-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 8-ethoxy-6-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOc1cc2c(c([N+](=O)[O-])c1)NC(C(C)C)C1CC=CC21.
What is the InChIKey of 8-ethoxy-6-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is XGGJKNBTMWAYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-22-11-8-14-12-6-5-7-13(12)16(10(2)3)18-17(14)15(9-11)19(20)21/h5-6,8-10,12-13,16,18H,4,7H2,1-3H3.
What are the key properties of 8-ethoxy-6-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
8-ethoxy-6-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 302.37 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-6-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2868149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).