(3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

C19H14N3O6- — CID 11898040

IUPAC(3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESO=C([O-])c1ccc([N+](=O)[O-])c2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C19H15N3O6/c23-19(24)14-8-9-15(22(27)28)16-12-2-1-3-13(12)17(20-18(14)16)10-4-6-11(7-5-10)21(25)26/h1-2,4-9,12-13,17,20H,3H2,(H,23,24)/p-1/t12-,13+,17-/m0/s1
InChIKeyPJWMSJZDTARCKR-AHIWAGSCSA-M
MW380.34 g/mol
LogP2.69
Rot. Bonds4

About (3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

(3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 11898040) has the molecular formula C19H14N3O6- and a molecular weight of 380.34 g/mol. Its IUPAC name is (3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

Compound Name(3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
PubChem CID11898040
Molecular FormulaC19H14N3O6-
Molecular Weight380.34 g/mol
Exact Mass380.09
IUPAC Name(3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESO=C([O-])c1ccc([N+](=O)[O-])c2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C19H15N3O6/c23-19(24)14-8-9-15(22(27)28)16-12-2-1-3-13(12)17(20-18(14)16)10-4-6-11(7-5-10)21(25)26/h1-2,4-9,12-13,17,20H,3H2,(H,23,24)/p-1/t12-,13+,17-/m0/s1
InChIKeyPJWMSJZDTARCKR-AHIWAGSCSA-M
XLogP2.69
TPSA138.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11898038
9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 3125023
(3aS,4S,9bS)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11897675
(3aR,4S,9bR)-4-(4-acetyloxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7327062
(3aR,4R,9bS)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11901173
4-[(3aR,4S,9bS)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11879979
(3aR,4R,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11898056
(3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17387368
6-fluoro-9-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240308
4-(4-bromophenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236587
6-chloro-9-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3697246
(3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6979929

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The IUPAC name of (3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (CID 11898040) is (3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.
What is the SMILES notation for (3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The canonical SMILES for (3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is O=C([O-])c1ccc([N+](=O)[O-])c2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21.
What is the InChIKey of (3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The InChIKey is PJWMSJZDTARCKR-AHIWAGSCSA-M. The full InChI is InChI=1S/C19H15N3O6/c23-19(24)14-8-9-15(22(27)28)16-12-2-1-3-13(12)17(20-18(14)16)10-4-6-11(7-5-10)21(25)26/h1-2,4-9,12-13,17,20H,3H2,(H,23,24)/p-1/t12-,13+,17-/m0/s1.
What are the key properties of (3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
(3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate has a molecular weight of 380.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bS)-9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 11898040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).