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

C11H11N3O3 — CID 60720600

IUPACN-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline
SMILESCc1cc(CNc2cccc([N+](=O)[O-])c2)on1
InChIInChI=1S/C11H11N3O3/c1-8-5-11(17-13-8)7-12-9-3-2-4-10(6-9)14(15)16/h2-6,12H,7H2,1H3
InChIKeyXCYFLWLOIUOPIL-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.50
Rot. Bonds4

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

N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline (PubChem CID 60720600) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline
PubChem CID60720600
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC NameN-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline
SMILESCc1cc(CNc2cccc([N+](=O)[O-])c2)on1
InChIInChI=1S/C11H11N3O3/c1-8-5-11(17-13-8)7-12-9-3-2-4-10(6-9)14(15)16/h2-6,12H,7H2,1H3
InChIKeyXCYFLWLOIUOPIL-UHFFFAOYSA-N
XLogP2.50
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.50
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

2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
CID 60720638
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline
CID 65245480
N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline
CID 115884754
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
CID 103696951
N-[(4-tert-butylphenyl)methyl]-3-nitroaniline
CID 43425281
2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
CID 113323939
5-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
CID 62376263
3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717912
3-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43461683
2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide
CID 46336603
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-nitroaniline
CID 54883766

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline?
The IUPAC name of N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline (CID 60720600) is N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline.
What is the SMILES notation for N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline?
The canonical SMILES for N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline is Cc1cc(CNc2cccc([N+](=O)[O-])c2)on1.
What is the InChIKey of N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline?
The InChIKey is XCYFLWLOIUOPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-8-5-11(17-13-8)7-12-9-3-2-4-10(6-9)14(15)16/h2-6,12H,7H2,1H3.
What are the key properties of N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline?
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline has a molecular weight of 233.23 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline is sourced from PubChem (CID 60720600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).