5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione

C12H13N3O4 — CID 80540903

IUPAC5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione
SMILESCC1CCNC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C12H13N3O4/c1-8-6-7-13-12(17)14(11(8)16)9-2-4-10(5-3-9)15(18)19/h2-5,8H,6-7H2,1H3,(H,13,17)
InChIKeyYBIOAGYYXYBXBR-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.68
Rot. Bonds2

About 5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione

5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione (PubChem CID 80540903) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione
PubChem CID80540903
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione
SMILESCC1CCNC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C12H13N3O4/c1-8-6-7-13-12(17)14(11(8)16)9-2-4-10(5-3-9)15(18)19/h2-5,8H,6-7H2,1H3,(H,13,17)
InChIKeyYBIOAGYYXYBXBR-UHFFFAOYSA-N
XLogP1.68
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione 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

5-methyl-3-(3-nitrophenyl)-1,3-diazepane-2,4-dione
CID 80541001
5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
CID 115429011
5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
CID 65222260
3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione
CID 80541037
4-methyl-6-nitro-1,2,3,4-tetrahydroquinoline
CID 18367059
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
CID 15469334
3-methyl-1-(4-nitrophenyl)pyrazolidine
CID 140973960
3-amino-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 3749980
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
(3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7404995
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
ethane;2-(4-nitrophenyl)-6-piperidin-4-yl-2,6-diazaspiro[3.3]heptane
CID 166143272

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione?
The IUPAC name of 5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione (CID 80540903) is 5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione.
What is the SMILES notation for 5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione?
The canonical SMILES for 5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione is CC1CCNC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione?
The InChIKey is YBIOAGYYXYBXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-8-6-7-13-12(17)14(11(8)16)9-2-4-10(5-3-9)15(18)19/h2-5,8H,6-7H2,1H3,(H,13,17).
What are the key properties of 5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione?
5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione has a molecular weight of 263.25 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione is sourced from PubChem (CID 80540903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).