ethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C15H16BrNO2 — CID 2975117

IUPACethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)C1Nc2ccc(Br)cc2C2C=CCC12
InChIInChI=1S/C15H16BrNO2/c1-2-19-15(18)14-11-5-3-4-10(11)12-8-9(16)6-7-13(12)17-14/h3-4,6-8,10-11,14,17H,2,5H2,1H3
InChIKeyHNUOXQDRHLEXMA-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.47
Rot. Bonds2

About ethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

ethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 2975117) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is ethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID2975117
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Nameethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)C1Nc2ccc(Br)cc2C2C=CCC12
InChIInChI=1S/C15H16BrNO2/c1-2-19-15(18)14-11-5-3-4-10(11)12-8-9(16)6-7-13(12)17-14/h3-4,6-8,10-11,14,17H,2,5H2,1H3
InChIKeyHNUOXQDRHLEXMA-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of ethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 2975117) is ethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for ethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for ethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is CCOC(=O)C1Nc2ccc(Br)cc2C2C=CCC12.
What is the InChIKey of ethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is HNUOXQDRHLEXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-2-19-15(18)14-11-5-3-4-10(11)12-8-9(16)6-7-13(12)17-14/h3-4,6-8,10-11,14,17H,2,5H2,1H3.
What are the key properties of ethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
ethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 322.20 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 2975117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).