(3-methylphenyl) quinoxaline-6-carboxylate

C16H12N2O2 — CID 1129974

IUPAC(3-methylphenyl) quinoxaline-6-carboxylate
SMILESCc1cccc(OC(=O)c2ccc3nccnc3c2)c1
InChIInChI=1S/C16H12N2O2/c1-11-3-2-4-13(9-11)20-16(19)12-5-6-14-15(10-12)18-8-7-17-14/h2-10H,1H3
InChIKeyPBTZRUMQJXHMFH-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.16
Rot. Bonds2

About (3-methylphenyl) quinoxaline-6-carboxylate

(3-methylphenyl) quinoxaline-6-carboxylate (PubChem CID 1129974) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3-methylphenyl) quinoxaline-6-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) quinoxaline-6-carboxylate
PubChem CID1129974
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name(3-methylphenyl) quinoxaline-6-carboxylate
SMILESCc1cccc(OC(=O)c2ccc3nccnc3c2)c1
InChIInChI=1S/C16H12N2O2/c1-11-3-2-4-13(9-11)20-16(19)12-5-6-14-15(10-12)18-8-7-17-14/h2-10H,1H3
InChIKeyPBTZRUMQJXHMFH-UHFFFAOYSA-N
XLogP3.16
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) quinoxaline-6-carboxylate?
The IUPAC name of (3-methylphenyl) quinoxaline-6-carboxylate (CID 1129974) is (3-methylphenyl) quinoxaline-6-carboxylate.
What is the SMILES notation for (3-methylphenyl) quinoxaline-6-carboxylate?
The canonical SMILES for (3-methylphenyl) quinoxaline-6-carboxylate is Cc1cccc(OC(=O)c2ccc3nccnc3c2)c1.
What is the InChIKey of (3-methylphenyl) quinoxaline-6-carboxylate?
The InChIKey is PBTZRUMQJXHMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-11-3-2-4-13(9-11)20-16(19)12-5-6-14-15(10-12)18-8-7-17-14/h2-10H,1H3.
What are the key properties of (3-methylphenyl) quinoxaline-6-carboxylate?
(3-methylphenyl) quinoxaline-6-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) quinoxaline-6-carboxylate is sourced from PubChem (CID 1129974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).