2-[3-(4-methylphenyl)-1H-quinoxalin-2-ylidene]acetic acid

C17H14N2O2 — CID 6787111

IUPAC2-[3-(4-methylphenyl)-1H-quinoxalin-2-ylidene]acetic acid
SMILESCc1ccc(C2=Nc3ccccc3NC2=CC(=O)O)cc1
InChIInChI=1S/C17H14N2O2/c1-11-6-8-12(9-7-11)17-15(10-16(20)21)18-13-4-2-3-5-14(13)19-17/h2-10,18H,1H3,(H,20,21)
InChIKeyBBQJQBIZSDPQJZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.51
Rot. Bonds2

About 2-[3-(4-methylphenyl)-1H-quinoxalin-2-ylidene]acetic acid

2-[3-(4-methylphenyl)-1H-quinoxalin-2-ylidene]acetic acid (PubChem CID 6787111) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-1H-quinoxalin-2-ylidene]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-1H-quinoxalin-2-ylidene]acetic acid
PubChem CID6787111
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name2-[3-(4-methylphenyl)-1H-quinoxalin-2-ylidene]acetic acid
SMILESCc1ccc(C2=Nc3ccccc3NC2=CC(=O)O)cc1
InChIInChI=1S/C17H14N2O2/c1-11-6-8-12(9-7-11)17-15(10-16(20)21)18-13-4-2-3-5-14(13)19-17/h2-10,18H,1H3,(H,20,21)
InChIKeyBBQJQBIZSDPQJZ-UHFFFAOYSA-N
XLogP3.51
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_ene_one_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-1H-quinoxalin-2-ylidene]acetic acid?
The IUPAC name of 2-[3-(4-methylphenyl)-1H-quinoxalin-2-ylidene]acetic acid (CID 6787111) is 2-[3-(4-methylphenyl)-1H-quinoxalin-2-ylidene]acetic acid.
What is the SMILES notation for 2-[3-(4-methylphenyl)-1H-quinoxalin-2-ylidene]acetic acid?
The canonical SMILES for 2-[3-(4-methylphenyl)-1H-quinoxalin-2-ylidene]acetic acid is Cc1ccc(C2=Nc3ccccc3NC2=CC(=O)O)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-1H-quinoxalin-2-ylidene]acetic acid?
The InChIKey is BBQJQBIZSDPQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-11-6-8-12(9-7-11)17-15(10-16(20)21)18-13-4-2-3-5-14(13)19-17/h2-10,18H,1H3,(H,20,21).
What are the key properties of 2-[3-(4-methylphenyl)-1H-quinoxalin-2-ylidene]acetic acid?
2-[3-(4-methylphenyl)-1H-quinoxalin-2-ylidene]acetic acid has a molecular weight of 278.31 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-1H-quinoxalin-2-ylidene]acetic acid is sourced from PubChem (CID 6787111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).