ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate

C19H16N2O5 — CID 86297044

IUPACethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OCc3cccc([N+](=O)[O-])c3)ccc2c1
InChIInChI=1S/C19H16N2O5/c1-2-25-19(22)15-9-14-6-7-17(10-18(14)20-11-15)26-12-13-4-3-5-16(8-13)21(23)24/h3-11H,2,12H2,1H3
InChIKeyIDXGSSZUJRAMFC-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.90
Rot. Bonds6

About ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate

ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate (PubChem CID 86297044) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate
PubChem CID86297044
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Nameethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OCc3cccc([N+](=O)[O-])c3)ccc2c1
InChIInChI=1S/C19H16N2O5/c1-2-25-19(22)15-9-14-6-7-17(10-18(14)20-11-15)26-12-13-4-3-5-16(8-13)21(23)24/h3-11H,2,12H2,1H3
InChIKeyIDXGSSZUJRAMFC-UHFFFAOYSA-N
XLogP3.90
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate?
The IUPAC name of ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate (CID 86297044) is ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(OCc3cccc([N+](=O)[O-])c3)ccc2c1.
What is the InChIKey of ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate?
The InChIKey is IDXGSSZUJRAMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-2-25-19(22)15-9-14-6-7-17(10-18(14)20-11-15)26-12-13-4-3-5-16(8-13)21(23)24/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate?
ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate is sourced from PubChem (CID 86297044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).