(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H17ClN2O2 — CID 797607

IUPAC(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cc([N+](=O)[O-])ccc1Cl)N2
InChIInChI=1S/C19H17ClN2O2/c1-11-5-8-18-15(9-11)13-3-2-4-14(13)19(21-18)16-10-12(22(23)24)6-7-17(16)20/h2-3,5-10,13-14,19,21H,4H2,1H3/t13-,14+,19-/m0/s1
InChIKeyUCRPOEDVGWUPTC-KSMMKXTCSA-N
MW340.81 g/mol
LogP5.38
Rot. Bonds2

About (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 797607) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID797607
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cc([N+](=O)[O-])ccc1Cl)N2
InChIInChI=1S/C19H17ClN2O2/c1-11-5-8-18-15(9-11)13-3-2-4-14(13)19(21-18)16-10-12(22(23)24)6-7-17(16)20/h2-3,5-10,13-14,19,21H,4H2,1H3/t13-,14+,19-/m0/s1
InChIKeyUCRPOEDVGWUPTC-KSMMKXTCSA-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

(3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7433691
(3aS,4R,9bS)-4-(2-chloro-5-nitrophenyl)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6969686
(3aS,4R,9bR)-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7433678
(3aR,4R,9bS)-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7433595
(3aS,4R,9bR)-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7433597
(3aS,4S,9bR)-8-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749932
(3aR,4R,9bS)-4-(4-methylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11879087
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677753
4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240512
4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240472
(3aS,4S,9bR)-8-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1369481
(3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123398

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 797607) is (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cc([N+](=O)[O-])ccc1Cl)N2.
What is the InChIKey of (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is UCRPOEDVGWUPTC-KSMMKXTCSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-11-5-8-18-15(9-11)13-3-2-4-14(13)19(21-18)16-10-12(22(23)24)6-7-17(16)20/h2-3,5-10,13-14,19,21H,4H2,1H3/t13-,14+,19-/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-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 (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 797607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).