3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole

C15H17N3O5 — CID 134942360

IUPAC3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole
SMILESCc1noc(C[C@@H](c2ccccc2)C(C)(C)[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O5/c1-10-14(17(19)20)13(23-16-10)9-12(15(2,3)18(21)22)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3/t12-/m0/s1
InChIKeyVCXQUWFBBTWWLL-LBPRGKRZSA-N
MW319.32 g/mol
LogP3.27
Rot. Bonds6

About 3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole

3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole (PubChem CID 134942360) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole
PubChem CID134942360
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole
SMILESCc1noc(C[C@@H](c2ccccc2)C(C)(C)[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O5/c1-10-14(17(19)20)13(23-16-10)9-12(15(2,3)18(21)22)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3/t12-/m0/s1
InChIKeyVCXQUWFBBTWWLL-LBPRGKRZSA-N
XLogP3.27
TPSA112.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one
CID 16755602
2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid
CID 83886237
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole
CID 86257390
2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-1-amine
CID 83880458
5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole
CID 102157887
5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole
CID 15984566
ethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate
CID 11610913
3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one
CID 11235473
5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole
CID 54753368
1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone
CID 134129151
[(2S)-3-methyl-2,3-dinitrobutyl]benzene
CID 139191100

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole?
The IUPAC name of 3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole (CID 134942360) is 3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole is Cc1noc(C[C@@H](c2ccccc2)C(C)(C)[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole?
The InChIKey is VCXQUWFBBTWWLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-10-14(17(19)20)13(23-16-10)9-12(15(2,3)18(21)22)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3/t12-/m0/s1.
What are the key properties of 3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole?
3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole has a molecular weight of 319.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole is sourced from PubChem (CID 134942360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).