4-[2-(2-methylpropoxy)ethoxy]cinnoline-3-carboxylic acid

C15H18N2O4 — CID 106447126

IUPAC4-[2-(2-methylpropoxy)ethoxy]cinnoline-3-carboxylic acid
SMILESCC(C)COCCOc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C15H18N2O4/c1-10(2)9-20-7-8-21-14-11-5-3-4-6-12(11)16-17-13(14)15(18)19/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeySQCMZFFIALNFDH-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.38
Rot. Bonds7

About 4-[2-(2-methylpropoxy)ethoxy]cinnoline-3-carboxylic acid

4-[2-(2-methylpropoxy)ethoxy]cinnoline-3-carboxylic acid (PubChem CID 106447126) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[2-(2-methylpropoxy)ethoxy]cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-methylpropoxy)ethoxy]cinnoline-3-carboxylic acid
PubChem CID106447126
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name4-[2-(2-methylpropoxy)ethoxy]cinnoline-3-carboxylic acid
SMILESCC(C)COCCOc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C15H18N2O4/c1-10(2)9-20-7-8-21-14-11-5-3-4-6-12(11)16-17-13(14)15(18)19/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeySQCMZFFIALNFDH-UHFFFAOYSA-N
XLogP2.38
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylpropoxy)ethoxy]cinnoline-3-carboxylic acid?
The IUPAC name of 4-[2-(2-methylpropoxy)ethoxy]cinnoline-3-carboxylic acid (CID 106447126) is 4-[2-(2-methylpropoxy)ethoxy]cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-[2-(2-methylpropoxy)ethoxy]cinnoline-3-carboxylic acid?
The canonical SMILES for 4-[2-(2-methylpropoxy)ethoxy]cinnoline-3-carboxylic acid is CC(C)COCCOc1c(C(=O)O)nnc2ccccc12.
What is the InChIKey of 4-[2-(2-methylpropoxy)ethoxy]cinnoline-3-carboxylic acid?
The InChIKey is SQCMZFFIALNFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10(2)9-20-7-8-21-14-11-5-3-4-6-12(11)16-17-13(14)15(18)19/h3-6,10H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-(2-methylpropoxy)ethoxy]cinnoline-3-carboxylic acid?
4-[2-(2-methylpropoxy)ethoxy]cinnoline-3-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylpropoxy)ethoxy]cinnoline-3-carboxylic acid is sourced from PubChem (CID 106447126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).