3-(3-methoxypyrazin-2-yl)benzaldehyde

C12H10N2O2 — CID 104516184

IUPAC3-(3-methoxypyrazin-2-yl)benzaldehyde
SMILESCOc1nccnc1-c1cccc(C=O)c1
InChIInChI=1S/C12H10N2O2/c1-16-12-11(13-5-6-14-12)10-4-2-3-9(7-10)8-15/h2-8H,1H3
InChIKeyKLDIDNXGABCNPF-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.96
Rot. Bonds3

About 3-(3-methoxypyrazin-2-yl)benzaldehyde

3-(3-methoxypyrazin-2-yl)benzaldehyde (PubChem CID 104516184) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-(3-methoxypyrazin-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-(3-methoxypyrazin-2-yl)benzaldehyde
PubChem CID104516184
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name3-(3-methoxypyrazin-2-yl)benzaldehyde
SMILESCOc1nccnc1-c1cccc(C=O)c1
InChIInChI=1S/C12H10N2O2/c1-16-12-11(13-5-6-14-12)10-4-2-3-9(7-10)8-15/h2-8H,1H3
InChIKeyKLDIDNXGABCNPF-UHFFFAOYSA-N
XLogP1.96
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethyl-6-methoxy-2-methyl-3-pyridinyl)benzaldehyde
CID 11536183
2-(3-methoxypyrazin-2-yl)benzaldehyde
CID 104516168
3-(2-iodo-3-methoxyphenyl)benzaldehyde
CID 11078259
3-pyrimidin-2-ylbenzaldehyde
CID 22630818
3-[2-(3-methyl-2-pyridinyl)phenyl]benzaldehyde
CID 101484280
3-(5-methylpyrimidin-4-yl)benzaldehyde
CID 166845050
3-(2-fluoro-3-pyridinyl)benzaldehyde
CID 165111787
2-(3-formylphenyl)benzaldehyde
CID 57186210
3-(3-hydroxy-4-methoxyphenyl)benzaldehyde
CID 53220736
4-(3-methoxypyrazin-2-yl)benzoic acid
CID 67257988
[3-(3-methoxypyrazin-2-yl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 118782256
benzene-1,3-dicarbaldehyde;ethane
CID 91375977

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypyrazin-2-yl)benzaldehyde?
The IUPAC name of 3-(3-methoxypyrazin-2-yl)benzaldehyde (CID 104516184) is 3-(3-methoxypyrazin-2-yl)benzaldehyde.
What is the SMILES notation for 3-(3-methoxypyrazin-2-yl)benzaldehyde?
The canonical SMILES for 3-(3-methoxypyrazin-2-yl)benzaldehyde is COc1nccnc1-c1cccc(C=O)c1.
What is the InChIKey of 3-(3-methoxypyrazin-2-yl)benzaldehyde?
The InChIKey is KLDIDNXGABCNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-16-12-11(13-5-6-14-12)10-4-2-3-9(7-10)8-15/h2-8H,1H3.
What are the key properties of 3-(3-methoxypyrazin-2-yl)benzaldehyde?
3-(3-methoxypyrazin-2-yl)benzaldehyde has a molecular weight of 214.22 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypyrazin-2-yl)benzaldehyde is sourced from PubChem (CID 104516184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).