(3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

C13H11ClN2O5 — CID 5395672

IUPAC(3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@H]2C=CC[C@H]21
InChIInChI=1S/C13H11ClN2O5/c14-7-4-8(17)11-9(12(7)16(20)21)5-2-1-3-6(5)10(15-11)13(18)19/h1-2,4-6,10,15,17H,3H2,(H,18,19)/t5-,6+,10+/m0/s1
InChIKeyWGUAPOVFDKLQGB-BAJZRUMYSA-N
MW310.69 g/mol
LogP2.49
Rot. Bonds2

About (3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

(3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 5395672) has the molecular formula C13H11ClN2O5 and a molecular weight of 310.69 g/mol. Its IUPAC name is (3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID5395672
Molecular FormulaC13H11ClN2O5
Molecular Weight310.69 g/mol
Exact Mass310.04
IUPAC Name(3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@H]2C=CC[C@H]21
InChIInChI=1S/C13H11ClN2O5/c14-7-4-8(17)11-9(12(7)16(20)21)5-2-1-3-6(5)10(15-11)13(18)19/h1-2,4-6,10,15,17H,3H2,(H,18,19)/t5-,6+,10+/m0/s1
InChIKeyWGUAPOVFDKLQGB-BAJZRUMYSA-N
XLogP2.49
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.69
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 6594669
(3aR,4S,9bR)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 6360352
(3aS,4R,9bR)-8-chloro-4-[(1S)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 99978725
8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 5036311
(3aS,4R,9bR)-8-chloro-4-[(1R)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 6541726
(3aS,4S,9bS)-8-chloro-4-[(1R)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 7273886
(3aR,4S,9bR)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6361130
6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 2865731
(3aS,4R,9bR)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 51695345
(3aS,4R,9bR)-9-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 7460650
(3aR,4S,9bR)-9-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6354448
(3aR,4S,9bR)-8-chloro-4-[(1R)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-olate
CID 7273874

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of (3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 5395672) is (3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for (3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for (3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is O=C(O)[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@H]2C=CC[C@H]21.
What is the InChIKey of (3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is WGUAPOVFDKLQGB-BAJZRUMYSA-N. The full InChI is InChI=1S/C13H11ClN2O5/c14-7-4-8(17)11-9(12(7)16(20)21)5-2-1-3-6(5)10(15-11)13(18)19/h1-2,4-6,10,15,17H,3H2,(H,18,19)/t5-,6+,10+/m0/s1.
What are the key properties of (3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
(3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 310.69 g/mol, XLogP of 2.49, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 5395672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).