5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine

C14H17N3O3 — CID 66200462

IUPAC5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine
SMILESCc1cc(-c2onc(N)c2CC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-8(2)6-11-13(20-16-14(11)15)10-4-5-12(17(18)19)9(3)7-10/h4-5,7-8H,6H2,1-3H3,(H2,15,16)
InChIKeyFOQJKAAYXVYWQM-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.34
Rot. Bonds4

About 5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine

5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine (PubChem CID 66200462) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine
PubChem CID66200462
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine
SMILESCc1cc(-c2onc(N)c2CC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-8(2)6-11-13(20-16-14(11)15)10-4-5-12(17(18)19)9(3)7-10/h4-5,7-8H,6H2,1-3H3,(H2,15,16)
InChIKeyFOQJKAAYXVYWQM-UHFFFAOYSA-N
XLogP3.34
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine?
The IUPAC name of 5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine (CID 66200462) is 5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine.
What is the SMILES notation for 5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine?
The canonical SMILES for 5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine is Cc1cc(-c2onc(N)c2CC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine?
The InChIKey is FOQJKAAYXVYWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-8(2)6-11-13(20-16-14(11)15)10-4-5-12(17(18)19)9(3)7-10/h4-5,7-8H,6H2,1-3H3,(H2,15,16).
What are the key properties of 5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine?
5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine has a molecular weight of 275.31 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine is sourced from PubChem (CID 66200462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).