2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline

C12H13N3O3 — CID 113449722

IUPAC2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1cnco1
InChIInChI=1S/C12H13N3O3/c1-8-3-9(2)12(15(16)17)4-11(8)14-6-10-5-13-7-18-10/h3-5,7,14H,6H2,1-2H3
InChIKeyXPHBVJCROPBHNC-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.81
Rot. Bonds4

About 2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline

2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline (PubChem CID 113449722) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
PubChem CID113449722
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1cnco1
InChIInChI=1S/C12H13N3O3/c1-8-3-9(2)12(15(16)17)4-11(8)14-6-10-5-13-7-18-10/h3-5,7,14H,6H2,1-2H3
InChIKeyXPHBVJCROPBHNC-UHFFFAOYSA-N
XLogP2.81
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757461
N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757417
2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 104757609
2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline
CID 104757482
3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 82864862
N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 106528446
N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
CID 104757477
N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103145087
N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757620
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline
CID 113449716
5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide
CID 104757446

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline?
The IUPAC name of 2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline (CID 113449722) is 2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline.
What is the SMILES notation for 2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline?
The canonical SMILES for 2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline is Cc1cc(C)c([N+](=O)[O-])cc1NCc1cnco1.
What is the InChIKey of 2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline?
The InChIKey is XPHBVJCROPBHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-3-9(2)12(15(16)17)4-11(8)14-6-10-5-13-7-18-10/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline?
2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline has a molecular weight of 247.25 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline is sourced from PubChem (CID 113449722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).