3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde

C9H11ClN2O2 — CID 22247869

IUPAC3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde
SMILESCC(C)(C)Oc1cnc(C=O)c(Cl)n1
InChIInChI=1S/C9H11ClN2O2/c1-9(2,3)14-7-4-11-6(5-13)8(10)12-7/h4-5H,1-3H3
InChIKeyJTVWXJRSCYVWGR-UHFFFAOYSA-N
MW214.65 g/mol
LogP2.12
Rot. Bonds2

About 3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde

3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde (PubChem CID 22247869) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde
PubChem CID22247869
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde
SMILESCC(C)(C)Oc1cnc(C=O)c(Cl)n1
InChIInChI=1S/C9H11ClN2O2/c1-9(2,3)14-7-4-11-6(5-13)8(10)12-7/h4-5H,1-3H3
InChIKeyJTVWXJRSCYVWGR-UHFFFAOYSA-N
XLogP2.12
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde?
The IUPAC name of 3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde (CID 22247869) is 3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde.
What is the SMILES notation for 3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde?
The canonical SMILES for 3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde is CC(C)(C)Oc1cnc(C=O)c(Cl)n1.
What is the InChIKey of 3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde?
The InChIKey is JTVWXJRSCYVWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-9(2,3)14-7-4-11-6(5-13)8(10)12-7/h4-5H,1-3H3.
What are the key properties of 3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde?
3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde has a molecular weight of 214.65 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde is sourced from PubChem (CID 22247869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).