(3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

C15H17ClN2O3 — CID 6594669

IUPAC(3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESCC(C)[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@H]2C=CC[C@@H]21
InChIInChI=1S/C15H17ClN2O3/c1-7(2)13-9-5-3-4-8(9)12-14(17-13)11(19)6-10(16)15(12)18(20)21/h3-4,6-9,13,17,19H,5H2,1-2H3/t8-,9-,13-/m0/s1
InChIKeyBHMAAIAPZUZRTC-RVBZMBCESA-N
MW308.77 g/mol
LogP4.06
Rot. Bonds2

About (3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

(3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (PubChem CID 6594669) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is (3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

Molecular Properties

Compound Name(3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
PubChem CID6594669
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Name(3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESCC(C)[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@H]2C=CC[C@@H]21
InChIInChI=1S/C15H17ClN2O3/c1-7(2)13-9-5-3-4-8(9)12-14(17-13)11(19)6-10(16)15(12)18(20)21/h3-4,6-9,13,17,19H,5H2,1-2H3/t8-,9-,13-/m0/s1
InChIKeyBHMAAIAPZUZRTC-RVBZMBCESA-N
XLogP4.06
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3aR,4S,9bR)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 6360352
(3aR,4R,9bS)-8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 5395672
(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)-8-chloro-4-[(1R)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-olate
CID 7273874
6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2868161
4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17240448
2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol
CID 17240994
(3aR,4S,9bS)-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 11865396
9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17241547

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The IUPAC name of (3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (CID 6594669) is (3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.
What is the SMILES notation for (3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The canonical SMILES for (3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is CC(C)[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@H]2C=CC[C@@H]21.
What is the InChIKey of (3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The InChIKey is BHMAAIAPZUZRTC-RVBZMBCESA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-7(2)13-9-5-3-4-8(9)12-14(17-13)11(19)6-10(16)15(12)18(20)21/h3-4,6-9,13,17,19H,5H2,1-2H3/t8-,9-,13-/m0/s1.
What are the key properties of (3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
(3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol has a molecular weight of 308.77 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-8-chloro-9-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is sourced from PubChem (CID 6594669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).