(3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H18N2O2 — CID 126160294

IUPAC(3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@H]1CC=C[C@@H]21
InChIInChI=1S/C19H18N2O2/c1-12-6-4-9-14-13-8-5-10-15(13)19(20-18(12)14)16-7-2-3-11-17(16)21(22)23/h2-9,11,13,15,19-20H,10H2,1H3/t13-,15-,19-/m0/s1
InChIKeyNFNQYEDNERMVFL-RFUYNDQBSA-N
MW306.37 g/mol
LogP4.73
Rot. Bonds2

About (3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126160294) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126160294
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@H]1CC=C[C@@H]21
InChIInChI=1S/C19H18N2O2/c1-12-6-4-9-14-13-8-5-10-15(13)19(20-18(12)14)16-7-2-3-11-17(16)21(22)23/h2-9,11,13,15,19-20H,10H2,1H3/t13-,15-,19-/m0/s1
InChIKeyNFNQYEDNERMVFL-RFUYNDQBSA-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,4S,9bS)-6-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11878410
6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241544
6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241700
(3aS,4S,9bS)-6-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896700
(3aS,4S,9bR)-6-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7316641
(3aS,4R,9bR)-8,9-dimethyl-6-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7316571
4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 4232777
(3aR,4S,9bR)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7108445
(3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1238371
(3aR,4R,9bR)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7070699
ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 21215696
ethyl (3aS,4R,9bR)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 1253582

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126160294) is (3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@H]1CC=C[C@@H]21.
What is the InChIKey of (3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is NFNQYEDNERMVFL-RFUYNDQBSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-12-6-4-9-14-13-8-5-10-15(13)19(20-18(12)14)16-7-2-3-11-17(16)21(22)23/h2-9,11,13,15,19-20H,10H2,1H3/t13-,15-,19-/m0/s1.
What are the key properties of (3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bR)-6-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 (3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126160294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).