6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H20N2O2 — CID 17241700

IUPAC6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccccc1C1Nc2c(ccc([N+](=O)[O-])c2C)C2C=CCC21
InChIInChI=1S/C20H20N2O2/c1-12-6-3-4-7-14(12)20-16-9-5-8-15(16)17-10-11-18(22(23)24)13(2)19(17)21-20/h3-8,10-11,15-16,20-21H,9H2,1-2H3
InChIKeyDDBBRDWBTKEABK-UHFFFAOYSA-N
MW320.39 g/mol
LogP5.04
Rot. Bonds2

About 6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17241700) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17241700
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccccc1C1Nc2c(ccc([N+](=O)[O-])c2C)C2C=CCC21
InChIInChI=1S/C20H20N2O2/c1-12-6-3-4-7-14(12)20-16-9-5-8-15(16)17-10-11-18(22(23)24)13(2)19(17)21-20/h3-8,10-11,15-16,20-21H,9H2,1-2H3
InChIKeyDDBBRDWBTKEABK-UHFFFAOYSA-N
XLogP5.04
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.39
LogP ≤ 55.04
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

6-methyl-7-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244211
(3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160294
6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241106
(3aR,4S,9bS)-6-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11878410
(3aS,4S,9bR)-6-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7316641
(3aS,4S,9bS)-6-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896700
(3aR,4R,9bR)-4-(2-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7106261
(3aS,4R,9bR)-8,9-dimethyl-6-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7316571
(3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1238371
(3aR,4S,9bS)-4-naphthalen-1-yl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11899082
6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241544
2-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17240596

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17241700) is 6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccccc1C1Nc2c(ccc([N+](=O)[O-])c2C)C2C=CCC21.
What is the InChIKey of 6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is DDBBRDWBTKEABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-12-6-3-4-7-14(12)20-16-9-5-8-15(16)17-10-11-18(22(23)24)13(2)19(17)21-20/h3-8,10-11,15-16,20-21H,9H2,1-2H3.
What are the key properties of 6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 320.39 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(2-methylphenyl)-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17241700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).