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

C14H16N4O5 — CID 133342087

IUPACN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
SMILESCC(C)(C)c1cnc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIInChI=1S/C14H16N4O5/c1-14(2,3)12-7-16-13(23-12)8-15-10-5-4-9(17(19)20)6-11(10)18(21)22/h4-7,15H,8H2,1-3H3
InChIKeyDWSDTZHKVWSARB-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.40
Rot. Bonds5

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

N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline (PubChem CID 133342087) has the molecular formula C14H16N4O5 and a molecular weight of 320.31 g/mol. Its IUPAC name is N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
PubChem CID133342087
Molecular FormulaC14H16N4O5
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC NameN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
SMILESCC(C)(C)c1cnc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIInChI=1S/C14H16N4O5/c1-14(2,3)12-7-16-13(23-12)8-15-10-5-4-9(17(19)20)6-11(10)18(21)22/h4-7,15H,8H2,1-3H3
InChIKeyDWSDTZHKVWSARB-UHFFFAOYSA-N
XLogP3.40
TPSA124.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.40
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline
CID 71979897
4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide
CID 133342155
4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 133342106
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 103718668
4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid
CID 106372970
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
CID 3442927
N-methyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzamide
CID 103718691
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430909
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline?
The IUPAC name of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline (CID 133342087) is N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline?
The canonical SMILES for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline is CC(C)(C)c1cnc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1.
What is the InChIKey of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline?
The InChIKey is DWSDTZHKVWSARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5/c1-14(2,3)12-7-16-13(23-12)8-15-10-5-4-9(17(19)20)6-11(10)18(21)22/h4-7,15H,8H2,1-3H3.
What are the key properties of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline?
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline has a molecular weight of 320.31 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline is sourced from PubChem (CID 133342087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).