3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate

C9H9ClN2O4 — CID 175272455

IUPAC3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)Oc1nccnc1Cl
InChIInChI=1S/C9H9ClN2O4/c1-2-15-6(13)5-7(14)16-9-8(10)11-3-4-12-9/h3-4H,2,5H2,1H3
InChIKeyIDPBCSBIXYDSLF-UHFFFAOYSA-N
MW244.63 g/mol
LogP0.99
Rot. Bonds4

About 3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate

3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate (PubChem CID 175272455) has the molecular formula C9H9ClN2O4 and a molecular weight of 244.63 g/mol. Its IUPAC name is 3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate
PubChem CID175272455
Molecular FormulaC9H9ClN2O4
Molecular Weight244.63 g/mol
Exact Mass244.03
IUPAC Name3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)Oc1nccnc1Cl
InChIInChI=1S/C9H9ClN2O4/c1-2-15-6(13)5-7(14)16-9-8(10)11-3-4-12-9/h3-4H,2,5H2,1H3
InChIKeyIDPBCSBIXYDSLF-UHFFFAOYSA-N
XLogP0.99
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 50.99
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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Related Compounds

(3-chloropyrazin-2-yl) N-methylcarbamate
CID 155230381
1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate
CID 174640375
ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate
CID 142186880
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 2-(3-methoxypyrazin-2-yl)acetate
CID 112692734
butane;diethyl propanedioate
CID 87110467
potassium;diethyl propanedioate;sulfanide
CID 159289328
ethyl 3-[(2-chloro-3-pyridinyl)amino]propanoate
CID 82316667
ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate
CID 170986768
ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate
CID 53404617

Frequently Asked Questions

What is the IUPAC name of 3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate?
The IUPAC name of 3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate (CID 175272455) is 3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate is CCOC(=O)CC(=O)Oc1nccnc1Cl.
What is the InChIKey of 3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate?
The InChIKey is IDPBCSBIXYDSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4/c1-2-15-6(13)5-7(14)16-9-8(10)11-3-4-12-9/h3-4H,2,5H2,1H3.
What are the key properties of 3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate?
3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate has a molecular weight of 244.63 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate is sourced from PubChem (CID 175272455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).