(3aS,4R,9bR)-4-(3-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H19BrN2O2 — CID 22193820

IUPAC(3aS,4R,9bR)-4-(3-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc([N+](=O)[O-])c2c(c1C)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Br)c1)N2
InChIInChI=1S/C20H19BrN2O2/c1-11-9-17(23(24)25)20-18(12(11)2)15-7-4-8-16(15)19(22-20)13-5-3-6-14(21)10-13/h3-7,9-10,15-16,19,22H,8H2,1-2H3/t15-,16+,19+/m1/s1
InChIKeyMXYBEMHMIWYYHF-GJYPPUQNSA-N
MW399.29 g/mol
LogP5.80
Rot. Bonds2

About (3aS,4R,9bR)-4-(3-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-4-(3-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 22193820) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(3-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-4-(3-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID22193820
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Name(3aS,4R,9bR)-4-(3-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc([N+](=O)[O-])c2c(c1C)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Br)c1)N2
InChIInChI=1S/C20H19BrN2O2/c1-11-9-17(23(24)25)20-18(12(11)2)15-7-4-8-16(15)19(22-20)13-5-3-6-14(21)10-13/h3-7,9-10,15-16,19,22H,8H2,1-2H3/t15-,16+,19+/m1/s1
InChIKeyMXYBEMHMIWYYHF-GJYPPUQNSA-N
XLogP5.80
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.29
LogP ≤ 55.80
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,4S,9bR)-8,9-dimethyl-6-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40560366
(4S)-4-(3-bromophenyl)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215833
(3aR,4R,9bR)-4-(2-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7316506
(3aS,4R,9bR)-8,9-dimethyl-6-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7316571
(3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126178415
(3aS,4R,9bS)-4-(3-bromophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 51414758
(3aR,4S,9bR)-4-(3-bromophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 28947180
(3aS,9bR)-8,9-dimethyl-4-naphthalen-1-yl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17387443
(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 41201493
(4S)-4-(3-chlorophenyl)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215835
(3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40560359
(3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 28587605

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(3-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-4-(3-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 22193820) is (3aS,4R,9bR)-4-(3-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-4-(3-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-4-(3-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cc([N+](=O)[O-])c2c(c1C)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Br)c1)N2.
What is the InChIKey of (3aS,4R,9bR)-4-(3-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is MXYBEMHMIWYYHF-GJYPPUQNSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c1-11-9-17(23(24)25)20-18(12(11)2)15-7-4-8-16(15)19(22-20)13-5-3-6-14(21)10-13/h3-7,9-10,15-16,19,22H,8H2,1-2H3/t15-,16+,19+/m1/s1.
What are the key properties of (3aS,4R,9bR)-4-(3-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-4-(3-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 399.29 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-4-(3-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 22193820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).