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

C12H13N3O4 — CID 80541001

IUPAC5-methyl-3-(3-nitrophenyl)-1,3-diazepane-2,4-dione
SMILESCC1CCNC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H13N3O4/c1-8-5-6-13-12(17)14(11(8)16)9-3-2-4-10(7-9)15(18)19/h2-4,7-8H,5-6H2,1H3,(H,13,17)
InChIKeyREOVGJXLRNOKDW-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.68
Rot. Bonds2

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

5-methyl-3-(3-nitrophenyl)-1,3-diazepane-2,4-dione (PubChem CID 80541001) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 5-methyl-3-(3-nitrophenyl)-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-(3-nitrophenyl)-1,3-diazepane-2,4-dione
PubChem CID80541001
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name5-methyl-3-(3-nitrophenyl)-1,3-diazepane-2,4-dione
SMILESCC1CCNC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H13N3O4/c1-8-5-6-13-12(17)14(11(8)16)9-3-2-4-10(7-9)15(18)19/h2-4,7-8H,5-6H2,1H3,(H,13,17)
InChIKeyREOVGJXLRNOKDW-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'}

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Related Compounds

5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione
CID 80540903
3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione
CID 80541037
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
1,5-dimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione
CID 62637979
5-(2-methoxyethyl)-3-(3-nitrophenyl)imidazolidine-2,4-dione
CID 62479854
(1R,2S,6S,7R)-4-(3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124718118
5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
CID 46838653
3,5-dimethyl-1-(3-nitrophenyl)piperazine
CID 55091283
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98068596
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3-nitrophenyl)-1,3-diazepane-2,4-dione?
The IUPAC name of 5-methyl-3-(3-nitrophenyl)-1,3-diazepane-2,4-dione (CID 80541001) is 5-methyl-3-(3-nitrophenyl)-1,3-diazepane-2,4-dione.
What is the SMILES notation for 5-methyl-3-(3-nitrophenyl)-1,3-diazepane-2,4-dione?
The canonical SMILES for 5-methyl-3-(3-nitrophenyl)-1,3-diazepane-2,4-dione is CC1CCNC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 5-methyl-3-(3-nitrophenyl)-1,3-diazepane-2,4-dione?
The InChIKey is REOVGJXLRNOKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-8-5-6-13-12(17)14(11(8)16)9-3-2-4-10(7-9)15(18)19/h2-4,7-8H,5-6H2,1H3,(H,13,17).
What are the key properties of 5-methyl-3-(3-nitrophenyl)-1,3-diazepane-2,4-dione?
5-methyl-3-(3-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-(3-nitrophenyl)-1,3-diazepane-2,4-dione is sourced from PubChem (CID 80541001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).