(3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H16ClN3O5 — CID 40636960

IUPAC(3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc([N+](=O)[O-])cc2c1N[C@H](c1cc([N+](=O)[O-])ccc1Cl)[C@H]1CC=C[C@H]21
InChIInChI=1S/C19H16ClN3O5/c1-28-17-9-11(23(26)27)8-14-12-3-2-4-13(12)18(21-19(14)17)15-7-10(22(24)25)5-6-16(15)20/h2-3,5-9,12-13,18,21H,4H2,1H3/t12-,13-,18-/m0/s1
InChIKeyXBYNYXOFLODSKE-LXIYXOSZSA-N
MW401.81 g/mol
LogP4.99
Rot. Bonds4

About (3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 40636960) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID40636960
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Name(3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc([N+](=O)[O-])cc2c1N[C@H](c1cc([N+](=O)[O-])ccc1Cl)[C@H]1CC=C[C@H]21
InChIInChI=1S/C19H16ClN3O5/c1-28-17-9-11(23(26)27)8-14-12-3-2-4-13(12)18(21-19(14)17)15-7-10(22(24)25)5-6-16(15)20/h2-3,5-9,12-13,18,21H,4H2,1H3/t12-,13-,18-/m0/s1
InChIKeyXBYNYXOFLODSKE-LXIYXOSZSA-N
XLogP4.99
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,4S,9bR)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 39373750
(3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7433694
(3aR,4S,9bR)-4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124556820
(3aS,4R,9bR)-4-(3,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 22193798
4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 5203144
(3aR,4R,9bS)-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11888857
(3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126180071
6,7-dichloro-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240464
(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
4-(4-bromophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2868252
6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4143591

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 40636960) is (3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cc([N+](=O)[O-])ccc1Cl)[C@H]1CC=C[C@H]21.
What is the InChIKey of (3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is XBYNYXOFLODSKE-LXIYXOSZSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c1-28-17-9-11(23(26)27)8-14-12-3-2-4-13(12)18(21-19(14)17)15-7-10(22(24)25)5-6-16(15)20/h2-3,5-9,12-13,18,21H,4H2,1H3/t12-,13-,18-/m0/s1.
What are the key properties of (3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 401.81 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 40636960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).