(benzhydrylideneamino) pyrazine-2-carboxylate

C18H13N3O2 — CID 13331734

IUPAC(benzhydrylideneamino) pyrazine-2-carboxylate
SMILESO=C(ON=C(c1ccccc1)c1ccccc1)c1cnccn1
InChIInChI=1S/C18H13N3O2/c22-18(16-13-19-11-12-20-16)23-21-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13H
InChIKeyLRUCZVCEYCDFEN-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.09
Rot. Bonds4

About (benzhydrylideneamino) pyrazine-2-carboxylate

(benzhydrylideneamino) pyrazine-2-carboxylate (PubChem CID 13331734) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is (benzhydrylideneamino) pyrazine-2-carboxylate.

Molecular Properties

Compound Name(benzhydrylideneamino) pyrazine-2-carboxylate
PubChem CID13331734
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name(benzhydrylideneamino) pyrazine-2-carboxylate
SMILESO=C(ON=C(c1ccccc1)c1ccccc1)c1cnccn1
InChIInChI=1S/C18H13N3O2/c22-18(16-13-19-11-12-20-16)23-21-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13H
InChIKeyLRUCZVCEYCDFEN-UHFFFAOYSA-N
XLogP3.09
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (benzhydrylideneamino) pyrazine-2-carboxylate?
The IUPAC name of (benzhydrylideneamino) pyrazine-2-carboxylate (CID 13331734) is (benzhydrylideneamino) pyrazine-2-carboxylate.
What is the SMILES notation for (benzhydrylideneamino) pyrazine-2-carboxylate?
The canonical SMILES for (benzhydrylideneamino) pyrazine-2-carboxylate is O=C(ON=C(c1ccccc1)c1ccccc1)c1cnccn1.
What is the InChIKey of (benzhydrylideneamino) pyrazine-2-carboxylate?
The InChIKey is LRUCZVCEYCDFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c22-18(16-13-19-11-12-20-16)23-21-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13H.
What are the key properties of (benzhydrylideneamino) pyrazine-2-carboxylate?
(benzhydrylideneamino) pyrazine-2-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (benzhydrylideneamino) pyrazine-2-carboxylate is sourced from PubChem (CID 13331734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).