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

C11H11N3O3 — CID 65180077

IUPAC[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine
SMILESCc1cccc(-c2cnc(CN)o2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-7-3-2-4-8(11(7)14(15)16)9-6-13-10(5-12)17-9/h2-4,6H,5,12H2,1H3
InChIKeyNGEHVEMZALXTDB-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.02
Rot. Bonds3

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

[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine (PubChem CID 65180077) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is [5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine
PubChem CID65180077
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine
SMILESCc1cccc(-c2cnc(CN)o2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-7-3-2-4-8(11(7)14(15)16)9-6-13-10(5-12)17-9/h2-4,6H,5,12H2,1H3
InChIKeyNGEHVEMZALXTDB-UHFFFAOYSA-N
XLogP2.02
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.02
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-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine?
The IUPAC name of [5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine (CID 65180077) is [5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine.
What is the SMILES notation for [5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine?
The canonical SMILES for [5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine is Cc1cccc(-c2cnc(CN)o2)c1[N+](=O)[O-].
What is the InChIKey of [5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine?
The InChIKey is NGEHVEMZALXTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-7-3-2-4-8(11(7)14(15)16)9-6-13-10(5-12)17-9/h2-4,6H,5,12H2,1H3.
What are the key properties of [5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine?
[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine has a molecular weight of 233.23 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine is sourced from PubChem (CID 65180077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).