N,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline

C15H15N3O3 — CID 71394096

IUPACN,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline
SMILESCN(C)c1ccc(C2ON2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15N3O3/c1-16(2)12-8-6-11(7-9-12)15-17(21-15)13-4-3-5-14(10-13)18(19)20/h3-10,15H,1-2H3
InChIKeyXOCWXVVWPYLEQA-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.11
Rot. Bonds4

About N,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline

N,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline (PubChem CID 71394096) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline
PubChem CID71394096
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC NameN,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline
SMILESCN(C)c1ccc(C2ON2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15N3O3/c1-16(2)12-8-6-11(7-9-12)15-17(21-15)13-4-3-5-14(10-13)18(19)20/h3-10,15H,1-2H3
InChIKeyXOCWXVVWPYLEQA-UHFFFAOYSA-N
XLogP3.11
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.11
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

(3S,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98372012
(3R,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98169507
3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3718649
(3S,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557251
(3R,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98354648
(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98172230
(3S,3aR,6aR)-3a-methyl-5-(3-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124756775
N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline
CID 91755727
N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 59597620
(3S,3aR,6aS)-3,5-bis(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557365
N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 7052198
3-(4-methylphenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4977255

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline (CID 71394096) is N,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline is CN(C)c1ccc(C2ON2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline?
The InChIKey is XOCWXVVWPYLEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-16(2)12-8-6-11(7-9-12)15-17(21-15)13-4-3-5-14(10-13)18(19)20/h3-10,15H,1-2H3.
What are the key properties of N,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline?
N,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline has a molecular weight of 285.30 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline is sourced from PubChem (CID 71394096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).