1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

C20H18N2O3 — CID 2865967

IUPAC1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C20H18N2O3/c1-12(23)14-7-10-19-18(11-14)16-3-2-4-17(16)20(21-19)13-5-8-15(9-6-13)22(24)25/h2-3,5-11,16-17,20-21H,4H2,1H3
InChIKeyNIEIBSOENFBQGF-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.62
Rot. Bonds3

About 1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone (PubChem CID 2865967) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
PubChem CID2865967
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C20H18N2O3/c1-12(23)14-7-10-19-18(11-14)16-3-2-4-17(16)20(21-19)13-5-8-15(9-6-13)22(24)25/h2-3,5-11,16-17,20-21H,4H2,1H3
InChIKeyNIEIBSOENFBQGF-UHFFFAOYSA-N
XLogP4.62
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11907288
1-[(3aS,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 740603
(3aR,4R,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322756
(3aR,4S,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322755
N-tert-butyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17244176
4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11904057
1-[(3aS,4S,9bR)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 6988567
(3aS,4S,9bR)-8-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749932
1-[(3aR,4R,9bR)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 7111437
[2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 99734461
butyl (3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6779698
methyl 4-[(3aS,4R,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111452

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
The IUPAC name of 1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone (CID 2865967) is 1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone.
What is the SMILES notation for 1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
The canonical SMILES for 1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone is CC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc([N+](=O)[O-])cc1)N2.
What is the InChIKey of 1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
The InChIKey is NIEIBSOENFBQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-12(23)14-7-10-19-18(11-14)16-3-2-4-17(16)20(21-19)13-5-8-15(9-6-13)22(24)25/h2-3,5-11,16-17,20-21H,4H2,1H3.
What are the key properties of 1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone has a molecular weight of 334.38 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone is sourced from PubChem (CID 2865967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).