4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one

C12H11N3O4 — CID 57140644

IUPAC4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one
SMILESCC1NC(=O)NC(c2ccc([N+](=O)[O-])cc2)C1=C=O
InChIInChI=1S/C12H11N3O4/c1-7-10(6-16)11(14-12(17)13-7)8-2-4-9(5-3-8)15(18)19/h2-5,7,11H,1H3,(H2,13,14,17)
InChIKeyULAQCRSVXNEHPJ-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.10
Rot. Bonds2

About 4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one

4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one (PubChem CID 57140644) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one
PubChem CID57140644
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one
SMILESCC1NC(=O)NC(c2ccc([N+](=O)[O-])cc2)C1=C=O
InChIInChI=1S/C12H11N3O4/c1-7-10(6-16)11(14-12(17)13-7)8-2-4-9(5-3-8)15(18)19/h2-5,7,11H,1H3,(H2,13,14,17)
InChIKeyULAQCRSVXNEHPJ-UHFFFAOYSA-N
XLogP1.10
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', '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 4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one?
The IUPAC name of 4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one (CID 57140644) is 4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one.
What is the SMILES notation for 4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one?
The canonical SMILES for 4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one is CC1NC(=O)NC(c2ccc([N+](=O)[O-])cc2)C1=C=O.
What is the InChIKey of 4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one?
The InChIKey is ULAQCRSVXNEHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-7-10(6-16)11(14-12(17)13-7)8-2-4-9(5-3-8)15(18)19/h2-5,7,11H,1H3,(H2,13,14,17).
What are the key properties of 4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one?
4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one has a molecular weight of 261.24 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one is sourced from PubChem (CID 57140644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).