9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H19ClN2O3 — CID 3136813

IUPAC9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(C2Nc3c(C)ccc(Cl)c3C3C=CCC32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19ClN2O3/c1-11-6-8-15(21)18-13-4-3-5-14(13)20(22-19(11)18)12-7-9-17(26-2)16(10-12)23(24)25/h3-4,6-10,13-14,20,22H,5H2,1-2H3
InChIKeyWJVGSUCJCMONIQ-UHFFFAOYSA-N
MW370.84 g/mol
LogP5.39
Rot. Bonds3

About 9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 3136813) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID3136813
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(C2Nc3c(C)ccc(Cl)c3C3C=CCC32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19ClN2O3/c1-11-6-8-15(21)18-13-4-3-5-14(13)20(22-19(11)18)12-7-9-17(26-2)16(10-12)23(24)25/h3-4,6-10,13-14,20,22H,5H2,1-2H3
InChIKeyWJVGSUCJCMONIQ-UHFFFAOYSA-N
XLogP5.39
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.84
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 3136813) is 9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(C2Nc3c(C)ccc(Cl)c3C3C=CCC32)cc1[N+](=O)[O-].
What is the InChIKey of 9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is WJVGSUCJCMONIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-11-6-8-15(21)18-13-4-3-5-14(13)20(22-19(11)18)12-7-9-17(26-2)16(10-12)23(24)25/h3-4,6-10,13-14,20,22H,5H2,1-2H3.
What are the key properties of 9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 370.84 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 3136813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).