4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H18N2O3 — CID 3136795

IUPAC4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(C2Nc3ccccc3C3C=CCC32)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O3/c1-24-18-10-9-12(11-17(18)21(22)23)19-15-7-4-6-13(15)14-5-2-3-8-16(14)20-19/h2-6,8-11,13,15,19-20H,7H2,1H3
InChIKeyLFUBJNKOGZYMIF-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.43
Rot. Bonds3

About 4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 3136795) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID3136795
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(C2Nc3ccccc3C3C=CCC32)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O3/c1-24-18-10-9-12(11-17(18)21(22)23)19-15-7-4-6-13(15)14-5-2-3-8-16(14)20-19/h2-6,8-11,13,15,19-20H,7H2,1H3
InChIKeyLFUBJNKOGZYMIF-UHFFFAOYSA-N
XLogP4.43
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 3136795) is 4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(C2Nc3ccccc3C3C=CCC32)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is LFUBJNKOGZYMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-24-18-10-9-12(11-17(18)21(22)23)19-15-7-4-6-13(15)14-5-2-3-8-16(14)20-19/h2-6,8-11,13,15,19-20H,7H2,1H3.
What are the key properties of 4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 322.36 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 3136795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).