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

C19H17N3O5 — CID 3136734

IUPAC4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(C2Nc3ccc([N+](=O)[O-])cc3C3C=CCC32)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O5/c1-27-18-8-5-11(9-17(18)22(25)26)19-14-4-2-3-13(14)15-10-12(21(23)24)6-7-16(15)20-19/h2-3,5-10,13-14,19-20H,4H2,1H3
InChIKeyMDGJBZYEXRQXNJ-UHFFFAOYSA-N
MW367.36 g/mol
LogP4.34
Rot. Bonds4

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

4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 3136734) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID3136734
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(C2Nc3ccc([N+](=O)[O-])cc3C3C=CCC32)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O5/c1-27-18-8-5-11(9-17(18)22(25)26)19-14-4-2-3-13(14)15-10-12(21(23)24)6-7-16(15)20-19/h2-3,5-10,13-14,19-20H,4H2,1H3
InChIKeyMDGJBZYEXRQXNJ-UHFFFAOYSA-N
XLogP4.34
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 3136734) is 4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(C2Nc3ccc([N+](=O)[O-])cc3C3C=CCC32)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is MDGJBZYEXRQXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-27-18-8-5-11(9-17(18)22(25)26)19-14-4-2-3-13(14)15-10-12(21(23)24)6-7-16(15)20-19/h2-3,5-10,13-14,19-20H,4H2,1H3.
What are the key properties of 4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 367.36 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 3136734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).