4-chloro-3-pyrimidin-2-ylbenzaldehyde

C11H7ClN2O — CID 45278343

IUPAC4-chloro-3-pyrimidin-2-ylbenzaldehyde
SMILESO=Cc1ccc(Cl)c(-c2ncccn2)c1
InChIInChI=1S/C11H7ClN2O/c12-10-3-2-8(7-15)6-9(10)11-13-4-1-5-14-11/h1-7H
InChIKeyDFMMOLOGBGDDEJ-UHFFFAOYSA-N
MW218.64 g/mol
LogP2.61
Rot. Bonds2

About 4-chloro-3-pyrimidin-2-ylbenzaldehyde

4-chloro-3-pyrimidin-2-ylbenzaldehyde (PubChem CID 45278343) has the molecular formula C11H7ClN2O and a molecular weight of 218.64 g/mol. Its IUPAC name is 4-chloro-3-pyrimidin-2-ylbenzaldehyde.

Molecular Properties

Compound Name4-chloro-3-pyrimidin-2-ylbenzaldehyde
PubChem CID45278343
Molecular FormulaC11H7ClN2O
Molecular Weight218.64 g/mol
Exact Mass218.02
IUPAC Name4-chloro-3-pyrimidin-2-ylbenzaldehyde
SMILESO=Cc1ccc(Cl)c(-c2ncccn2)c1
InChIInChI=1S/C11H7ClN2O/c12-10-3-2-8(7-15)6-9(10)11-13-4-1-5-14-11/h1-7H
InChIKeyDFMMOLOGBGDDEJ-UHFFFAOYSA-N
XLogP2.61
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(2-chloro-5-fluorophenyl)benzaldehyde
CID 172653843
3-pyrimidin-2-ylbenzaldehyde
CID 22630818
4-chloro-3-(3-fluorophenyl)benzaldehyde
CID 82106981
4-chloro-3-(4-hydroxyphenyl)benzaldehyde
CID 39231923
(4-chloro-3-pyrimidin-2-ylphenyl)methanol
CID 70522497
4-chloro-3-(4-methoxyphenyl)benzaldehyde
CID 22391389
3-methyl-4-pyridin-2-ylbenzaldehyde
CID 24899762
4-chloroquinoline-6-carbaldehyde
CID 53417226
2-[2-(3,4-dichlorophenyl)phenyl]pyrimidine
CID 101434001
3,4-dipyridin-4-ylbenzaldehyde
CID 46316389
3-(2-chloro-5-fluorophenyl)-4-methylbenzaldehyde
CID 105408282
6-(2,3-dichlorophenyl)pyridine-3-carbaldehyde
CID 24730313

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-pyrimidin-2-ylbenzaldehyde?
The IUPAC name of 4-chloro-3-pyrimidin-2-ylbenzaldehyde (CID 45278343) is 4-chloro-3-pyrimidin-2-ylbenzaldehyde.
What is the SMILES notation for 4-chloro-3-pyrimidin-2-ylbenzaldehyde?
The canonical SMILES for 4-chloro-3-pyrimidin-2-ylbenzaldehyde is O=Cc1ccc(Cl)c(-c2ncccn2)c1.
What is the InChIKey of 4-chloro-3-pyrimidin-2-ylbenzaldehyde?
The InChIKey is DFMMOLOGBGDDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O/c12-10-3-2-8(7-15)6-9(10)11-13-4-1-5-14-11/h1-7H.
What are the key properties of 4-chloro-3-pyrimidin-2-ylbenzaldehyde?
4-chloro-3-pyrimidin-2-ylbenzaldehyde has a molecular weight of 218.64 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-pyrimidin-2-ylbenzaldehyde is sourced from PubChem (CID 45278343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).