2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C12H10ClN3O3S — CID 135953406

IUPAC2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C12H10ClN3O3S/c1-7-4-11(17)15-12(14-7)20-6-8-5-9(16(18)19)2-3-10(8)13/h2-5H,6H2,1H3,(H,14,15,17)
InChIKeyZQQONPZKQBOTTL-UHFFFAOYSA-N
MW311.75 g/mol
LogP2.93
Rot. Bonds4

About 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135953406) has the molecular formula C12H10ClN3O3S and a molecular weight of 311.75 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135953406
Molecular FormulaC12H10ClN3O3S
Molecular Weight311.75 g/mol
Exact Mass311.01
IUPAC Name2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C12H10ClN3O3S/c1-7-4-11(17)15-12(14-7)20-6-8-5-9(16(18)19)2-3-10(8)13/h2-5H,6H2,1H3,(H,14,15,17)
InChIKeyZQQONPZKQBOTTL-UHFFFAOYSA-N
XLogP2.93
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135953406) is 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCc2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is ZQQONPZKQBOTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3S/c1-7-4-11(17)15-12(14-7)20-6-8-5-9(16(18)19)2-3-10(8)13/h2-5H,6H2,1H3,(H,14,15,17).
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 311.75 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135953406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).