(2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone

C11H11N3O5 — CID 78167756

IUPAC(2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone
SMILESCC1C(C)N1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O5/c1-6-7(2)12(6)11(15)8-3-9(13(16)17)5-10(4-8)14(18)19/h3-7H,1-2H3
InChIKeyURQDQFZTDNQKLI-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.74
Rot. Bonds3

About (2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone

(2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone (PubChem CID 78167756) has the molecular formula C11H11N3O5 and a molecular weight of 265.23 g/mol. Its IUPAC name is (2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone.

Molecular Properties

Compound Name(2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone
PubChem CID78167756
Molecular FormulaC11H11N3O5
Molecular Weight265.23 g/mol
Exact Mass265.07
IUPAC Name(2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone
SMILESCC1C(C)N1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O5/c1-6-7(2)12(6)11(15)8-3-9(13(16)17)5-10(4-8)14(18)19/h3-7H,1-2H3
InChIKeyURQDQFZTDNQKLI-UHFFFAOYSA-N
XLogP1.74
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 119179176
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
(3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone
CID 75437389
(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone
CID 113396275
3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid
CID 119186866
cadmium(2+);5-nitrobenzene-1,3-dicarboxylate
CID 175010901
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 171822623
(3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone
CID 171662754

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone?
The IUPAC name of (2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone (CID 78167756) is (2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone.
What is the SMILES notation for (2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone?
The canonical SMILES for (2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone is CC1C(C)N1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone?
The InChIKey is URQDQFZTDNQKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5/c1-6-7(2)12(6)11(15)8-3-9(13(16)17)5-10(4-8)14(18)19/h3-7H,1-2H3.
What are the key properties of (2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone?
(2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone has a molecular weight of 265.23 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone is sourced from PubChem (CID 78167756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).