N-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine

C12H13N3O3 — CID 65240155

IUPACN-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnoc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c1-2-13-7-9-8-14-18-12(9)10-5-3-4-6-11(10)15(16)17/h3-6,8,13H,2,7H2,1H3
InChIKeyCXRZXKOHBBFRKW-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.36
Rot. Bonds5

About N-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine

N-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine (PubChem CID 65240155) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine
PubChem CID65240155
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC NameN-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnoc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c1-2-13-7-9-8-14-18-12(9)10-5-3-4-6-11(10)15(16)17/h3-6,8,13H,2,7H2,1H3
InChIKeyCXRZXKOHBBFRKW-UHFFFAOYSA-N
XLogP2.36
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.36
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-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 65287934
N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 79484990
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
5-methyl-4-(2-nitrophenyl)-1,2-oxazole
CID 21271820
N-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine
CID 62748621
N-[[5-(4-ethylphenyl)-1,2-oxazol-4-yl]methyl]ethanamine
CID 65239931
N-methyl-1-[5-(2-methylphenyl)-1,2-oxazol-4-yl]methanamine
CID 65239645
N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 65288571
ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 131867680
4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine
CID 62942170
2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
CID 115656030
2-nitro-6-(propylaminomethyl)phenol
CID 138521206

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine (CID 65240155) is N-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine is CCNCc1cnoc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine?
The InChIKey is CXRZXKOHBBFRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-13-7-9-8-14-18-12(9)10-5-3-4-6-11(10)15(16)17/h3-6,8,13H,2,7H2,1H3.
What are the key properties of N-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine?
N-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine has a molecular weight of 247.25 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 65240155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).