4-(4-bromophenyl)-8-methoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H17BrN2O3 — CID 2901285

IUPAC4-(4-bromophenyl)-8-methoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc2c(c([N+](=O)[O-])c1)NC(c1ccc(Br)cc1)C1CC=CC21
InChIInChI=1S/C19H17BrN2O3/c1-25-13-9-16-14-3-2-4-15(14)18(11-5-7-12(20)8-6-11)21-19(16)17(10-13)22(23)24/h2-3,5-10,14-15,18,21H,4H2,1H3
InChIKeyWUTTZCNAGSDZKM-UHFFFAOYSA-N
MW401.26 g/mol
LogP5.19
Rot. Bonds3

About 4-(4-bromophenyl)-8-methoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(4-bromophenyl)-8-methoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2901285) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is 4-(4-bromophenyl)-8-methoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(4-bromophenyl)-8-methoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID2901285
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name4-(4-bromophenyl)-8-methoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc2c(c([N+](=O)[O-])c1)NC(c1ccc(Br)cc1)C1CC=CC21
InChIInChI=1S/C19H17BrN2O3/c1-25-13-9-16-14-3-2-4-15(14)18(11-5-7-12(20)8-6-11)21-19(16)17(10-13)22(23)24/h2-3,5-10,14-15,18,21H,4H2,1H3
InChIKeyWUTTZCNAGSDZKM-UHFFFAOYSA-N
XLogP5.19
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.26
LogP ≤ 55.19
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-(4-bromophenyl)-8-methoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(4-bromophenyl)-8-methoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2901285) is 4-(4-bromophenyl)-8-methoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(4-bromophenyl)-8-methoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(4-bromophenyl)-8-methoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc2c(c([N+](=O)[O-])c1)NC(c1ccc(Br)cc1)C1CC=CC21.
What is the InChIKey of 4-(4-bromophenyl)-8-methoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is WUTTZCNAGSDZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-25-13-9-16-14-3-2-4-15(14)18(11-5-7-12(20)8-6-11)21-19(16)17(10-13)22(23)24/h2-3,5-10,14-15,18,21H,4H2,1H3.
What are the key properties of 4-(4-bromophenyl)-8-methoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(4-bromophenyl)-8-methoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 401.26 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-8-methoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2901285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).