1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine

C12H13N3O3 — CID 65178958

IUPAC1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
SMILESCc1c(-c2cnc(C(C)N)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c1-7-9(4-3-5-10(7)15(16)17)11-6-14-12(18-11)8(2)13/h3-6,8H,13H2,1-2H3
InChIKeyBLWQNOJZWBKPPI-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.58
Rot. Bonds3

About 1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine

1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine (PubChem CID 65178958) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
PubChem CID65178958
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
SMILESCc1c(-c2cnc(C(C)N)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c1-7-9(4-3-5-10(7)15(16)17)11-6-14-12(18-11)8(2)13/h3-6,8H,13H2,1-2H3
InChIKeyBLWQNOJZWBKPPI-UHFFFAOYSA-N
XLogP2.58
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.58
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-ethyl-1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65181338
[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]methanamine
CID 65179785
2-methyl-N-[[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 65183975
N-methyl-3-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65182043
N-[2-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182904
(1S)-1-(2-methyl-3-nitrophenyl)ethanamine
CID 96955479
(1R)-1-(5-phenyl-1,3-oxazol-2-yl)ethanamine;hydrochloride
CID 138039801
1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one
CID 114003688
4-(2-methyl-3-nitrophenyl)pyrimidin-2-amine
CID 141210561
5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63690310
2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633363
N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1-(2-nitrophenyl)ethanamine
CID 103912148

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine?
The IUPAC name of 1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine (CID 65178958) is 1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine.
What is the SMILES notation for 1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine?
The canonical SMILES for 1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine is Cc1c(-c2cnc(C(C)N)o2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine?
The InChIKey is BLWQNOJZWBKPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7-9(4-3-5-10(7)15(16)17)11-6-14-12(18-11)8(2)13/h3-6,8H,13H2,1-2H3.
What are the key properties of 1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine?
1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine has a molecular weight of 247.25 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine is sourced from PubChem (CID 65178958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).