(2E)-2-(6-chloro-3-phenyl-1H-quinoxalin-2-ylidene)acetic acid

C16H11ClN2O2 — CID 131856196

IUPAC(2E)-2-(6-chloro-3-phenyl-1H-quinoxalin-2-ylidene)acetic acid
SMILESO=C(O)/C=C1/Nc2ccc(Cl)cc2N=C1c1ccccc1
InChIInChI=1S/C16H11ClN2O2/c17-11-6-7-12-13(8-11)19-16(10-4-2-1-3-5-10)14(18-12)9-15(20)21/h1-9,18H,(H,20,21)/b14-9+
InChIKeyFALSLJOCYBXMMP-NTEUORMPSA-N
MW298.73 g/mol
LogP3.85
Rot. Bonds2

About (2E)-2-(6-chloro-3-phenyl-1H-quinoxalin-2-ylidene)acetic acid

(2E)-2-(6-chloro-3-phenyl-1H-quinoxalin-2-ylidene)acetic acid (PubChem CID 131856196) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is (2E)-2-(6-chloro-3-phenyl-1H-quinoxalin-2-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(6-chloro-3-phenyl-1H-quinoxalin-2-ylidene)acetic acid
PubChem CID131856196
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name(2E)-2-(6-chloro-3-phenyl-1H-quinoxalin-2-ylidene)acetic acid
SMILESO=C(O)/C=C1/Nc2ccc(Cl)cc2N=C1c1ccccc1
InChIInChI=1S/C16H11ClN2O2/c17-11-6-7-12-13(8-11)19-16(10-4-2-1-3-5-10)14(18-12)9-15(20)21/h1-9,18H,(H,20,21)/b14-9+
InChIKeyFALSLJOCYBXMMP-NTEUORMPSA-N
XLogP3.85
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.85
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 (2E)-2-(6-chloro-3-phenyl-1H-quinoxalin-2-ylidene)acetic acid?
The IUPAC name of (2E)-2-(6-chloro-3-phenyl-1H-quinoxalin-2-ylidene)acetic acid (CID 131856196) is (2E)-2-(6-chloro-3-phenyl-1H-quinoxalin-2-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(6-chloro-3-phenyl-1H-quinoxalin-2-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(6-chloro-3-phenyl-1H-quinoxalin-2-ylidene)acetic acid is O=C(O)/C=C1/Nc2ccc(Cl)cc2N=C1c1ccccc1.
What is the InChIKey of (2E)-2-(6-chloro-3-phenyl-1H-quinoxalin-2-ylidene)acetic acid?
The InChIKey is FALSLJOCYBXMMP-NTEUORMPSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c17-11-6-7-12-13(8-11)19-16(10-4-2-1-3-5-10)14(18-12)9-15(20)21/h1-9,18H,(H,20,21)/b14-9+.
What are the key properties of (2E)-2-(6-chloro-3-phenyl-1H-quinoxalin-2-ylidene)acetic acid?
(2E)-2-(6-chloro-3-phenyl-1H-quinoxalin-2-ylidene)acetic acid has a molecular weight of 298.73 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(6-chloro-3-phenyl-1H-quinoxalin-2-ylidene)acetic acid is sourced from PubChem (CID 131856196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).