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

C19H17ClN2O3 — CID 3136791

IUPAC9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Cl)c2c1NC(c1ccc([N+](=O)[O-])cc1)C1CC=CC21
InChIInChI=1S/C19H17ClN2O3/c1-25-16-10-9-15(20)17-13-3-2-4-14(13)18(21-19(16)17)11-5-7-12(8-6-11)22(23)24/h2-3,5-10,13-14,18,21H,4H2,1H3
InChIKeyNTJHKLQODBMRPM-UHFFFAOYSA-N
MW356.81 g/mol
LogP5.08
Rot. Bonds3

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

9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 3136791) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is 9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID3136791
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Cl)c2c1NC(c1ccc([N+](=O)[O-])cc1)C1CC=CC21
InChIInChI=1S/C19H17ClN2O3/c1-25-16-10-9-15(20)17-13-3-2-4-14(13)18(21-19(16)17)11-5-7-12(8-6-11)22(23)24/h2-3,5-10,13-14,18,21H,4H2,1H3
InChIKeyNTJHKLQODBMRPM-UHFFFAOYSA-N
XLogP5.08
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.81
LogP ≤ 55.08
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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Related Compounds

(3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1131361
(3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 797623
(3aR,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7393612
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123375
(3aR,4R,9bS)-9-chloro-6-methoxy-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11899081
(4S)-9-chloro-6-methoxy-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21229929
(3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7437972
(3aR,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126166147
(3aR,4S,9bS)-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749320
(4S)-6-methoxy-9-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215686
4-(4-bromophenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236587
(3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17387368

Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 3136791) is 9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(Cl)c2c1NC(c1ccc([N+](=O)[O-])cc1)C1CC=CC21.
What is the InChIKey of 9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is NTJHKLQODBMRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-25-16-10-9-15(20)17-13-3-2-4-14(13)18(21-19(16)17)11-5-7-12(8-6-11)22(23)24/h2-3,5-10,13-14,18,21H,4H2,1H3.
What are the key properties of 9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 356.81 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 3136791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).