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

C19H17ClN2O2 — CID 23937051

IUPAC7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1c(Cl)ccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC=CC21
InChIInChI=1S/C19H17ClN2O2/c1-11-17(20)9-8-16-14-6-3-7-15(14)19(21-18(11)16)12-4-2-5-13(10-12)22(23)24/h2-6,8-10,14-15,19,21H,7H2,1H3
InChIKeyIIZDTBJJAVTGMF-UHFFFAOYSA-N
MW340.81 g/mol
LogP5.38
Rot. Bonds2

About 7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 23937051) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID23937051
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1c(Cl)ccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC=CC21
InChIInChI=1S/C19H17ClN2O2/c1-11-17(20)9-8-16-14-6-3-7-15(14)19(21-18(11)16)12-4-2-5-13(10-12)22(23)24/h2-6,8-10,14-15,19,21H,7H2,1H3
InChIKeyIIZDTBJJAVTGMF-UHFFFAOYSA-N
XLogP5.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.81
LogP ≤ 55.38
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,9bR)-6-chloro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7115491
6-fluoro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3136810
(3aS,4R,9bR)-8-chloro-6-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 22193815
6-chloro-9-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3697246
(3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6542448
(3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1131361
(11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 124677871
(3aR,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7329857
(3aS,4R,9bS)-8-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322770
(3aS,4S,9bR)-8-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1369481
(3aS,4S,9bR)-8,9-dimethyl-6-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40560366
(3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40722914

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 23937051) is 7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1c(Cl)ccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC=CC21.
What is the InChIKey of 7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is IIZDTBJJAVTGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-11-17(20)9-8-16-14-6-3-7-15(14)19(21-18(11)16)12-4-2-5-13(10-12)22(23)24/h2-6,8-10,14-15,19,21H,7H2,1H3.
What are the key properties of 7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 340.81 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 23937051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).