5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde

C12H9ClN2O — CID 169095205

IUPAC5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde
SMILESCc1ncc(-c2ccc(Cl)cc2C=O)cn1
InChIInChI=1S/C12H9ClN2O/c1-8-14-5-10(6-15-8)12-3-2-11(13)4-9(12)7-16/h2-7H,1H3
InChIKeyGBLCMXHLULROAL-UHFFFAOYSA-N
MW232.67 g/mol
LogP2.92
Rot. Bonds2

About 5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde

5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde (PubChem CID 169095205) has the molecular formula C12H9ClN2O and a molecular weight of 232.67 g/mol. Its IUPAC name is 5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde
PubChem CID169095205
Molecular FormulaC12H9ClN2O
Molecular Weight232.67 g/mol
Exact Mass232.04
IUPAC Name5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde
SMILESCc1ncc(-c2ccc(Cl)cc2C=O)cn1
InChIInChI=1S/C12H9ClN2O/c1-8-14-5-10(6-15-8)12-3-2-11(13)4-9(12)7-16/h2-7H,1H3
InChIKeyGBLCMXHLULROAL-UHFFFAOYSA-N
XLogP2.92
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde?
The IUPAC name of 5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde (CID 169095205) is 5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde.
What is the SMILES notation for 5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde?
The canonical SMILES for 5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde is Cc1ncc(-c2ccc(Cl)cc2C=O)cn1.
What is the InChIKey of 5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde?
The InChIKey is GBLCMXHLULROAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O/c1-8-14-5-10(6-15-8)12-3-2-11(13)4-9(12)7-16/h2-7H,1H3.
What are the key properties of 5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde?
5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde has a molecular weight of 232.67 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde is sourced from PubChem (CID 169095205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).