(1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid

C20H18ClN3O6S — CID 51420197

IUPAC(1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESC[C@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@H]2[C@@H](Cl)[C@@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]21
InChIInChI=1S/C20H18ClN3O6S/c1-9-11-8-15(31-14-5-3-2-4-12(14)23(27)28)18(21)16(11)17-13(24(29)30)7-6-10(20(25)26)19(17)22-9/h2-7,9,11,15-16,18,22H,8H2,1H3,(H,25,26)/t9-,11-,15+,16+,18+/m1/s1
InChIKeyCJIRCQLSUKSMNK-IAJLJQDKSA-N
MW463.90 g/mol
LogP4.89
Rot. Bonds5

About (1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid

(1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid (PubChem CID 51420197) has the molecular formula C20H18ClN3O6S and a molecular weight of 463.90 g/mol. Its IUPAC name is (1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
PubChem CID51420197
Molecular FormulaC20H18ClN3O6S
Molecular Weight463.90 g/mol
Exact Mass463.06
IUPAC Name(1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESC[C@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@H]2[C@@H](Cl)[C@@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]21
InChIInChI=1S/C20H18ClN3O6S/c1-9-11-8-15(31-14-5-3-2-4-12(14)23(27)28)18(21)16(11)17-13(24(29)30)7-6-10(20(25)26)19(17)22-9/h2-7,9,11,15-16,18,22H,8H2,1H3,(H,25,26)/t9-,11-,15+,16+,18+/m1/s1
InChIKeyCJIRCQLSUKSMNK-IAJLJQDKSA-N
XLogP4.89
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

(1S,2S,3aR,4S,9bR)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 124766467
(1R,2S,3aR,4R,9bS)-1-chloro-9-nitro-2-(2-nitrophenyl)sulfanyl-4-propyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11917955
(1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11947508
(1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 124766737
(1S,2S,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4,6-dicarboxylate
CID 11920116
4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 3124347
(12R,13S,15S,16R,17S)-16-chloro-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-12-carboxylic acid
CID 51423272
(1S,2S,3aR,4S,9bS)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 129449087
(1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 129449086
(1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6550195
1-chloro-8-ethoxy-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 5115417
(1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid
CID 98172829

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid?
The IUPAC name of (1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid (CID 51420197) is (1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid.
What is the SMILES notation for (1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid?
The canonical SMILES for (1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid is C[C@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@H]2[C@@H](Cl)[C@@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]21.
What is the InChIKey of (1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid?
The InChIKey is CJIRCQLSUKSMNK-IAJLJQDKSA-N. The full InChI is InChI=1S/C20H18ClN3O6S/c1-9-11-8-15(31-14-5-3-2-4-12(14)23(27)28)18(21)16(11)17-13(24(29)30)7-6-10(20(25)26)19(17)22-9/h2-7,9,11,15-16,18,22H,8H2,1H3,(H,25,26)/t9-,11-,15+,16+,18+/m1/s1.
What are the key properties of (1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid?
(1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid has a molecular weight of 463.90 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid is sourced from PubChem (CID 51420197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).