10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid

C17H12ClNO6 — CID 54132469

IUPAC10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid
SMILESCCOC(=O)c1cc(=O)c2c(ccc3nc(C(=O)O)c(C)c(Cl)c32)o1
InChIInChI=1S/C17H12ClNO6/c1-3-24-17(23)11-6-9(20)13-10(25-11)5-4-8-12(13)14(18)7(2)15(19-8)16(21)22/h4-6H,3H2,1-2H3,(H,21,22)
InChIKeyNVHUNLWENPJFKP-UHFFFAOYSA-N
MW361.74 g/mol
LogP3.18
Rot. Bonds3

About 10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid

10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid (PubChem CID 54132469) has the molecular formula C17H12ClNO6 and a molecular weight of 361.74 g/mol. Its IUPAC name is 10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid
PubChem CID54132469
Molecular FormulaC17H12ClNO6
Molecular Weight361.74 g/mol
Exact Mass361.04
IUPAC Name10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid
SMILESCCOC(=O)c1cc(=O)c2c(ccc3nc(C(=O)O)c(C)c(Cl)c32)o1
InChIInChI=1S/C17H12ClNO6/c1-3-24-17(23)11-6-9(20)13-10(25-11)5-4-8-12(13)14(18)7(2)15(19-8)16(21)22/h4-6H,3H2,1-2H3,(H,21,22)
InChIKeyNVHUNLWENPJFKP-UHFFFAOYSA-N
XLogP3.18
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid?
The IUPAC name of 10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid (CID 54132469) is 10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid.
What is the SMILES notation for 10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid?
The canonical SMILES for 10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid is CCOC(=O)c1cc(=O)c2c(ccc3nc(C(=O)O)c(C)c(Cl)c32)o1.
What is the InChIKey of 10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid?
The InChIKey is NVHUNLWENPJFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO6/c1-3-24-17(23)11-6-9(20)13-10(25-11)5-4-8-12(13)14(18)7(2)15(19-8)16(21)22/h4-6H,3H2,1-2H3,(H,21,22).
What are the key properties of 10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid?
10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid has a molecular weight of 361.74 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid is sourced from PubChem (CID 54132469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).