dipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate

C14H19ClN2O4 — CID 103062135

IUPACdipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate
SMILESCC(C)OC(=O)C(Cc1cnc(Cl)cn1)C(=O)OC(C)C
InChIInChI=1S/C14H19ClN2O4/c1-8(2)20-13(18)11(14(19)21-9(3)4)5-10-6-17-12(15)7-16-10/h6-9,11H,5H2,1-4H3
InChIKeyKEPHRCHETDCSSG-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.19
Rot. Bonds6

About dipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate

dipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate (PubChem CID 103062135) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is dipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate
PubChem CID103062135
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Namedipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate
SMILESCC(C)OC(=O)C(Cc1cnc(Cl)cn1)C(=O)OC(C)C
InChIInChI=1S/C14H19ClN2O4/c1-8(2)20-13(18)11(14(19)21-9(3)4)5-10-6-17-12(15)7-16-10/h6-9,11H,5H2,1-4H3
InChIKeyKEPHRCHETDCSSG-UHFFFAOYSA-N
XLogP2.19
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate?
The IUPAC name of dipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate (CID 103062135) is dipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate is CC(C)OC(=O)C(Cc1cnc(Cl)cn1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate?
The InChIKey is KEPHRCHETDCSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-8(2)20-13(18)11(14(19)21-9(3)4)5-10-6-17-12(15)7-16-10/h6-9,11H,5H2,1-4H3.
What are the key properties of dipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate?
dipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate has a molecular weight of 314.77 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate is sourced from PubChem (CID 103062135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).