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

C12H13N3O3 — CID 47357961

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
SMILESCc1nc(CNc2ccccc2[N+](=O)[O-])oc1C
InChIInChI=1S/C12H13N3O3/c1-8-9(2)18-12(14-8)7-13-10-5-3-4-6-11(10)15(16)17/h3-6,13H,7H2,1-2H3
InChIKeyLMJFFVQJPDZEFG-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.81
Rot. Bonds4

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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline (PubChem CID 47357961) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
PubChem CID47357961
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
SMILESCc1nc(CNc2ccccc2[N+](=O)[O-])oc1C
InChIInChI=1S/C12H13N3O3/c1-8-9(2)18-12(14-8)7-13-10-5-3-4-6-11(10)15(16)17/h3-6,13H,7H2,1-2H3
InChIKeyLMJFFVQJPDZEFG-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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide
CID 87043595
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972
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-methyl-5-nitroaniline
CID 103726722
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline
CID 113252858
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline
CID 47357957
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133271890
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 106379036
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 109428367
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
CID 106374048
N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline
CID 14182881
4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
CID 106378852

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline (CID 47357961) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline is Cc1nc(CNc2ccccc2[N+](=O)[O-])oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline?
The InChIKey is LMJFFVQJPDZEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-9(2)18-12(14-8)7-13-10-5-3-4-6-11(10)15(16)17/h3-6,13H,7H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline 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 N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 47357961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).