(3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H18N2O2 — CID 7106225

IUPAC(3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2
InChIInChI=1S/C19H18N2O2/c1-12-9-10-17-16(11-12)13-6-4-7-14(13)19(20-17)15-5-2-3-8-18(15)21(22)23/h2-6,8-11,13-14,19-20H,7H2,1H3/t13-,14-,19-/m1/s1
InChIKeyDDTLBMYOQHHJEK-PJIJBLCYSA-N
MW306.37 g/mol
LogP4.73
Rot. Bonds2

About (3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7106225) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID7106225
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2
InChIInChI=1S/C19H18N2O2/c1-12-9-10-17-16(11-12)13-6-4-7-14(13)19(20-17)15-5-2-3-8-18(15)21(22)23/h2-6,8-11,13-14,19-20H,7H2,1H3/t13-,14-,19-/m1/s1
InChIKeyDDTLBMYOQHHJEK-PJIJBLCYSA-N
XLogP4.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,4R,9bR)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7070699
(3aR,4S,9bR)-8-methoxy-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677993
(3aR,4R,9bR)-8-fluoro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124832325
(3aS,4R,9bS)-8-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6593794
8-fluoro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241531
7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241540
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677753
(3aS,4S,9bR)-8-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749932
(3aS,4S,9bR)-8-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1369481
(3aS,4R,9bS)-8-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322770
(3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126158255
(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 797607

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7106225) is (3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2.
What is the InChIKey of (3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is DDTLBMYOQHHJEK-PJIJBLCYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-12-9-10-17-16(11-12)13-6-4-7-14(13)19(20-17)15-5-2-3-8-18(15)21(22)23/h2-6,8-11,13-14,19-20H,7H2,1H3/t13-,14-,19-/m1/s1.
What are the key properties of (3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 306.37 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7106225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).