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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960
(4R)-4-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 12065059
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
4-(4-nitrophenyl)-1,4-dihydroimidazol-5-one
CID 67815214
ethyl (4S)-5-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 7031969
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
6-methyl-5-(morpholine-4-carbonyl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 4076839
(4R)-6-methyl-5-(morpholine-4-carbonyl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7720780
(4R)-4-(4-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7800354
(2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7409601

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).