2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one

C11H6Cl3N3O3S2 — CID 12763563

IUPAC2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SSc2ccc([N+](=O)[O-])cc2C(Cl)(Cl)Cl)[nH]1
InChIInChI=1S/C11H6Cl3N3O3S2/c12-11(13,14)7-5-6(17(19)20)1-2-8(7)21-22-10-15-4-3-9(18)16-10/h1-5H,(H,15,16,18)
InChIKeyYNBWLLVBXWCKIZ-UHFFFAOYSA-N
MW398.68 g/mol
LogP4.30
Rot. Bonds4

About 2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one

2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one (PubChem CID 12763563) has the molecular formula C11H6Cl3N3O3S2 and a molecular weight of 398.68 g/mol. Its IUPAC name is 2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one
PubChem CID12763563
Molecular FormulaC11H6Cl3N3O3S2
Molecular Weight398.68 g/mol
Exact Mass396.89
IUPAC Name2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SSc2ccc([N+](=O)[O-])cc2C(Cl)(Cl)Cl)[nH]1
InChIInChI=1S/C11H6Cl3N3O3S2/c12-11(13,14)7-5-6(17(19)20)1-2-8(7)21-22-10-15-4-3-9(18)16-10/h1-5H,(H,15,16,18)
InChIKeyYNBWLLVBXWCKIZ-UHFFFAOYSA-N
XLogP4.30
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one (CID 12763563) is 2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one is O=c1ccnc(SSc2ccc([N+](=O)[O-])cc2C(Cl)(Cl)Cl)[nH]1.
What is the InChIKey of 2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one?
The InChIKey is YNBWLLVBXWCKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl3N3O3S2/c12-11(13,14)7-5-6(17(19)20)1-2-8(7)21-22-10-15-4-3-9(18)16-10/h1-5H,(H,15,16,18).
What are the key properties of 2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one?
2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one has a molecular weight of 398.68 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 12763563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).