6-bromo-8-methoxycarbonyl-4-oxo-10-propylpyrano[3,2-g]quinoline-2-carboxylic acid

C18H14BrNO6 — CID 70381520

IUPAC6-bromo-8-methoxycarbonyl-4-oxo-10-propylpyrano[3,2-g]quinoline-2-carboxylic acid
SMILESCCCc1c2nc(C(=O)OC)cc(Br)c2cc2c(=O)cc(C(=O)O)oc12
InChIInChI=1S/C18H14BrNO6/c1-3-4-8-15-9(11(19)6-12(20-15)18(24)25-2)5-10-13(21)7-14(17(22)23)26-16(8)10/h5-7H,3-4H2,1-2H3,(H,22,23)
InChIKeyNEYFRWJCBRAGHH-UHFFFAOYSA-N
MW420.22 g/mol
LogP3.54
Rot. Bonds4

About 6-bromo-8-methoxycarbonyl-4-oxo-10-propylpyrano[3,2-g]quinoline-2-carboxylic acid

6-bromo-8-methoxycarbonyl-4-oxo-10-propylpyrano[3,2-g]quinoline-2-carboxylic acid (PubChem CID 70381520) has the molecular formula C18H14BrNO6 and a molecular weight of 420.22 g/mol. Its IUPAC name is 6-bromo-8-methoxycarbonyl-4-oxo-10-propylpyrano[3,2-g]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-8-methoxycarbonyl-4-oxo-10-propylpyrano[3,2-g]quinoline-2-carboxylic acid
PubChem CID70381520
Molecular FormulaC18H14BrNO6
Molecular Weight420.22 g/mol
Exact Mass419.00
IUPAC Name6-bromo-8-methoxycarbonyl-4-oxo-10-propylpyrano[3,2-g]quinoline-2-carboxylic acid
SMILESCCCc1c2nc(C(=O)OC)cc(Br)c2cc2c(=O)cc(C(=O)O)oc12
InChIInChI=1S/C18H14BrNO6/c1-3-4-8-15-9(11(19)6-12(20-15)18(24)25-2)5-10-13(21)7-14(17(22)23)26-16(8)10/h5-7H,3-4H2,1-2H3,(H,22,23)
InChIKeyNEYFRWJCBRAGHH-UHFFFAOYSA-N
XLogP3.54
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxycarbonyl-4-oxo-10-propylpyrano[3,2-g]quinoline-2-carboxylic acid?
The IUPAC name of 6-bromo-8-methoxycarbonyl-4-oxo-10-propylpyrano[3,2-g]quinoline-2-carboxylic acid (CID 70381520) is 6-bromo-8-methoxycarbonyl-4-oxo-10-propylpyrano[3,2-g]quinoline-2-carboxylic acid.
What is the SMILES notation for 6-bromo-8-methoxycarbonyl-4-oxo-10-propylpyrano[3,2-g]quinoline-2-carboxylic acid?
The canonical SMILES for 6-bromo-8-methoxycarbonyl-4-oxo-10-propylpyrano[3,2-g]quinoline-2-carboxylic acid is CCCc1c2nc(C(=O)OC)cc(Br)c2cc2c(=O)cc(C(=O)O)oc12.
What is the InChIKey of 6-bromo-8-methoxycarbonyl-4-oxo-10-propylpyrano[3,2-g]quinoline-2-carboxylic acid?
The InChIKey is NEYFRWJCBRAGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO6/c1-3-4-8-15-9(11(19)6-12(20-15)18(24)25-2)5-10-13(21)7-14(17(22)23)26-16(8)10/h5-7H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 6-bromo-8-methoxycarbonyl-4-oxo-10-propylpyrano[3,2-g]quinoline-2-carboxylic acid?
6-bromo-8-methoxycarbonyl-4-oxo-10-propylpyrano[3,2-g]quinoline-2-carboxylic acid has a molecular weight of 420.22 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxycarbonyl-4-oxo-10-propylpyrano[3,2-g]quinoline-2-carboxylic acid is sourced from PubChem (CID 70381520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).