N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline

C12H12N4O5 — CID 103623972

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
SMILESCc1nc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])oc1C
InChIInChI=1S/C12H12N4O5/c1-7-8(2)21-12(14-7)6-13-10-4-3-9(15(17)18)5-11(10)16(19)20/h3-5,13H,6H2,1-2H3
InChIKeyYRYKOZMFOZITCE-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.72
Rot. Bonds5

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline (PubChem CID 103623972) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
PubChem CID103623972
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
SMILESCc1nc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])oc1C
InChIInChI=1S/C12H12N4O5/c1-7-8(2)21-12(14-7)6-13-10-4-3-9(15(17)18)5-11(10)16(19)20/h3-5,13H,6H2,1-2H3
InChIKeyYRYKOZMFOZITCE-UHFFFAOYSA-N
XLogP2.72
TPSA124.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline
CID 103726722
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline
CID 133333447
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133271890
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 133342087
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide
CID 106374095
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
CID 106374048
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline
CID 47357957
1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea
CID 87044623
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
CID 47230333
3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 106378825
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-hydrazinyl-4-nitropyridin-2-amine
CID 106379059

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline (CID 103623972) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline is Cc1nc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline?
The InChIKey is YRYKOZMFOZITCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c1-7-8(2)21-12(14-7)6-13-10-4-3-9(15(17)18)5-11(10)16(19)20/h3-5,13H,6H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline has a molecular weight of 292.25 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline is sourced from PubChem (CID 103623972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).