2-(2-chloro-3-nitrophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde

C13H10ClN3O3S — CID 88546301

IUPAC2-(2-chloro-3-nitrophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde
SMILESCSc1nccc(C(C=O)c2cccc([N+](=O)[O-])c2Cl)n1
InChIInChI=1S/C13H10ClN3O3S/c1-21-13-15-6-5-10(16-13)9(7-18)8-3-2-4-11(12(8)14)17(19)20/h2-7,9H,1H3
InChIKeyTZHJJFDKLFPELI-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.09
Rot. Bonds5

About 2-(2-chloro-3-nitrophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde

2-(2-chloro-3-nitrophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde (PubChem CID 88546301) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 2-(2-chloro-3-nitrophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-chloro-3-nitrophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde
PubChem CID88546301
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name2-(2-chloro-3-nitrophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde
SMILESCSc1nccc(C(C=O)c2cccc([N+](=O)[O-])c2Cl)n1
InChIInChI=1S/C13H10ClN3O3S/c1-21-13-15-6-5-10(16-13)9(7-18)8-3-2-4-11(12(8)14)17(19)20/h2-7,9H,1H3
InChIKeyTZHJJFDKLFPELI-UHFFFAOYSA-N
XLogP3.09
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde
CID 87889026
2-chloro-1-(difluoromethyl)-3-nitrobenzene
CID 71239400
3-chloro-2-methyl-4-nitropyridine
CID 21364039
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542
3-chloro-2-(2-chloro-3-nitrophenyl)pyridin-4-amine
CID 175388180
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 107349702
3-chloro-2,4-dinitropyridine
CID 174686743
2,4-bis(methylsulfanyl)-5-nitropyrimidine
CID 119098645
sodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine
CID 22722063
3-chloro-2-iodo-4-nitropyridine
CID 131142975
5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide
CID 35572798

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-nitrophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde?
The IUPAC name of 2-(2-chloro-3-nitrophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde (CID 88546301) is 2-(2-chloro-3-nitrophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde.
What is the SMILES notation for 2-(2-chloro-3-nitrophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde?
The canonical SMILES for 2-(2-chloro-3-nitrophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde is CSc1nccc(C(C=O)c2cccc([N+](=O)[O-])c2Cl)n1.
What is the InChIKey of 2-(2-chloro-3-nitrophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde?
The InChIKey is TZHJJFDKLFPELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c1-21-13-15-6-5-10(16-13)9(7-18)8-3-2-4-11(12(8)14)17(19)20/h2-7,9H,1H3.
What are the key properties of 2-(2-chloro-3-nitrophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde?
2-(2-chloro-3-nitrophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde has a molecular weight of 323.76 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-nitrophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde is sourced from PubChem (CID 88546301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).