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

C13H15N3O3 — CID 103726722

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCc1nc(C)c(C)o1
InChIInChI=1S/C13H15N3O3/c1-8-4-5-11(16(17)18)6-12(8)14-7-13-15-9(2)10(3)19-13/h4-6,14H,7H2,1-3H3
InChIKeyHHXKPJBNCRRTHU-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.12
Rot. Bonds4

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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline (PubChem CID 103726722) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline
PubChem CID103726722
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCc1nc(C)c(C)o1
InChIInChI=1S/C13H15N3O3/c1-8-4-5-11(16(17)18)6-12(8)14-7-13-15-9(2)10(3)19-13/h4-6,14H,7H2,1-3H3
InChIKeyHHXKPJBNCRRTHU-UHFFFAOYSA-N
XLogP3.12
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.12
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline
CID 60780449
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
N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline
CID 36587372
1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea
CID 87044623
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
CID 106370518
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide
CID 106374095
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide
CID 86825318
2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline
CID 78833748
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline
CID 47357957

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline (CID 103726722) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1NCc1nc(C)c(C)o1.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline?
The InChIKey is HHXKPJBNCRRTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-4-5-11(16(17)18)6-12(8)14-7-13-15-9(2)10(3)19-13/h4-6,14H,7H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline has a molecular weight of 261.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline is sourced from PubChem (CID 103726722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).