4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

C19H16N2O4 — CID 11904057

IUPAC4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C19H16N2O4/c22-19(23)12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(21(24)25)8-9-17(16)20-18/h1-2,4-10,14-15,18,20H,3H2,(H,22,23)/t14-,15-,18-/m0/s1
InChIKeyHCIYEXVHIYQVBY-MPGHIAIKSA-N
MW336.35 g/mol
LogP4.12
Rot. Bonds3

About 4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 11904057) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
PubChem CID11904057
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C19H16N2O4/c22-19(23)12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(21(24)25)8-9-17(16)20-18/h1-2,4-10,14-15,18,20H,3H2,(H,22,23)/t14-,15-,18-/m0/s1
InChIKeyHCIYEXVHIYQVBY-MPGHIAIKSA-N
XLogP4.12
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11907288
(3aR,4R,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322756
(3aR,4S,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322755
(3aR,4S,9bS)-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 10957291
8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2967505
(3aR,4S,9bS)-4-(4-fluorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11894555
(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 6941624
1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 2865967
(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
(3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7060443
(3aR,4R,9bS)-4-(4-methylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11879087

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The IUPAC name of 4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 11904057) is 4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The canonical SMILES for 4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is O=C(O)c1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of 4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The InChIKey is HCIYEXVHIYQVBY-MPGHIAIKSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-19(23)12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(21(24)25)8-9-17(16)20-18/h1-2,4-10,14-15,18,20H,3H2,(H,22,23)/t14-,15-,18-/m0/s1.
What are the key properties of 4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 336.35 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 11904057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).