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

C19H17N3O4 — CID 17241544

IUPAC6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc([N+](=O)[O-])cc2c1NC(c1ccccc1[N+](=O)[O-])C1CC=CC21
InChIInChI=1S/C19H17N3O4/c1-11-9-12(21(23)24)10-16-13-6-4-7-14(13)19(20-18(11)16)15-5-2-3-8-17(15)22(25)26/h2-6,8-10,13-14,19-20H,7H2,1H3
InChIKeyFMHQYNIFTAHRSJ-UHFFFAOYSA-N
MW351.36 g/mol
LogP4.64
Rot. Bonds3

About 6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17241544) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17241544
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc([N+](=O)[O-])cc2c1NC(c1ccccc1[N+](=O)[O-])C1CC=CC21
InChIInChI=1S/C19H17N3O4/c1-11-9-12(21(23)24)10-16-13-6-4-7-14(13)19(20-18(11)16)15-5-2-3-8-17(15)22(25)26/h2-6,8-10,13-14,19-20H,7H2,1H3
InChIKeyFMHQYNIFTAHRSJ-UHFFFAOYSA-N
XLogP4.64
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126163735
(3aS,4S,9bS)-6-methyl-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40655795
6-methyl-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244212
(3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160294
(3aR,4S,9bS)-6-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11878410
(3aS,4R,9bR)-4-(4-fluorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7442153
(3aS,4R,9bR)-8,9-dimethyl-6-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7316571
(3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40655787
(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40547390
(3aS,4S,9bR)-4-(4-chlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29121824
6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244361
(3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7106225

Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17241544) is 6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cc([N+](=O)[O-])cc2c1NC(c1ccccc1[N+](=O)[O-])C1CC=CC21.
What is the InChIKey of 6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is FMHQYNIFTAHRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-11-9-12(21(23)24)10-16-13-6-4-7-14(13)19(20-18(11)16)15-5-2-3-8-17(15)22(25)26/h2-6,8-10,13-14,19-20H,7H2,1H3.
What are the key properties of 6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 351.36 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17241544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).