4-cyclohex-3-en-1-yl-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H24N2O3 — CID 2868772

IUPAC4-cyclohex-3-en-1-yl-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1cc2c(c([N+](=O)[O-])c1)NC(C1CC=CCC1)C1CC=CC21
InChIInChI=1S/C20H24N2O3/c1-2-25-14-11-17-15-9-6-10-16(15)19(13-7-4-3-5-8-13)21-20(17)18(12-14)22(23)24/h3-4,6,9,11-13,15-16,19,21H,2,5,7-8,10H2,1H3
InChIKeyYOIYDNCFRCFMAZ-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.80
Rot. Bonds4

About 4-cyclohex-3-en-1-yl-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-cyclohex-3-en-1-yl-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2868772) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-cyclohex-3-en-1-yl-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-cyclohex-3-en-1-yl-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID2868772
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name4-cyclohex-3-en-1-yl-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1cc2c(c([N+](=O)[O-])c1)NC(C1CC=CCC1)C1CC=CC21
InChIInChI=1S/C20H24N2O3/c1-2-25-14-11-17-15-9-6-10-16(15)19(13-7-4-3-5-8-13)21-20(17)18(12-14)22(23)24/h3-4,6,9,11-13,15-16,19,21H,2,5,7-8,10H2,1H3
InChIKeyYOIYDNCFRCFMAZ-UHFFFAOYSA-N
XLogP4.80
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.80
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 4-cyclohex-3-en-1-yl-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-cyclohex-3-en-1-yl-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2868772) is 4-cyclohex-3-en-1-yl-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-cyclohex-3-en-1-yl-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-cyclohex-3-en-1-yl-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOc1cc2c(c([N+](=O)[O-])c1)NC(C1CC=CCC1)C1CC=CC21.
What is the InChIKey of 4-cyclohex-3-en-1-yl-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is YOIYDNCFRCFMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-2-25-14-11-17-15-9-6-10-16(15)19(13-7-4-3-5-8-13)21-20(17)18(12-14)22(23)24/h3-4,6,9,11-13,15-16,19,21H,2,5,7-8,10H2,1H3.
What are the key properties of 4-cyclohex-3-en-1-yl-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-cyclohex-3-en-1-yl-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 340.42 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohex-3-en-1-yl-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2868772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).