2-(3-phenyl-1H-quinoxalin-2-ylidene)acetic acid

C16H12N2O2 — CID 6825987

IUPAC2-(3-phenyl-1H-quinoxalin-2-ylidene)acetic acid
SMILESO=C(O)C=C1Nc2ccccc2N=C1c1ccccc1
InChIInChI=1S/C16H12N2O2/c19-15(20)10-14-16(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)17-14/h1-10,17H,(H,19,20)
InChIKeyIFFMGMFMMQVNMM-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.20
Rot. Bonds2

About 2-(3-phenyl-1H-quinoxalin-2-ylidene)acetic acid

2-(3-phenyl-1H-quinoxalin-2-ylidene)acetic acid (PubChem CID 6825987) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(3-phenyl-1H-quinoxalin-2-ylidene)acetic acid.

Molecular Properties

Compound Name2-(3-phenyl-1H-quinoxalin-2-ylidene)acetic acid
PubChem CID6825987
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name2-(3-phenyl-1H-quinoxalin-2-ylidene)acetic acid
SMILESO=C(O)C=C1Nc2ccccc2N=C1c1ccccc1
InChIInChI=1S/C16H12N2O2/c19-15(20)10-14-16(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)17-14/h1-10,17H,(H,19,20)
InChIKeyIFFMGMFMMQVNMM-UHFFFAOYSA-N
XLogP3.20
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.20
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-phenyl-1H-quinoxalin-2-ylidene)acetic acid?
The IUPAC name of 2-(3-phenyl-1H-quinoxalin-2-ylidene)acetic acid (CID 6825987) is 2-(3-phenyl-1H-quinoxalin-2-ylidene)acetic acid.
What is the SMILES notation for 2-(3-phenyl-1H-quinoxalin-2-ylidene)acetic acid?
The canonical SMILES for 2-(3-phenyl-1H-quinoxalin-2-ylidene)acetic acid is O=C(O)C=C1Nc2ccccc2N=C1c1ccccc1.
What is the InChIKey of 2-(3-phenyl-1H-quinoxalin-2-ylidene)acetic acid?
The InChIKey is IFFMGMFMMQVNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c19-15(20)10-14-16(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)17-14/h1-10,17H,(H,19,20).
What are the key properties of 2-(3-phenyl-1H-quinoxalin-2-ylidene)acetic acid?
2-(3-phenyl-1H-quinoxalin-2-ylidene)acetic acid has a molecular weight of 264.28 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-1H-quinoxalin-2-ylidene)acetic acid is sourced from PubChem (CID 6825987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).