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

C12H13N3O3 — CID 65179157

IUPACN-methyl-1-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine
SMILESCNCc1ncc(-c2cccc(C)c2[N+](=O)[O-])o1
InChIInChI=1S/C12H13N3O3/c1-8-4-3-5-9(12(8)15(16)17)10-6-14-11(18-10)7-13-2/h3-6,13H,7H2,1-2H3
InChIKeyCLTPQQBBNQICQW-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.28
Rot. Bonds4

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

N-methyl-1-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine (PubChem CID 65179157) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-methyl-1-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine
PubChem CID65179157
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC NameN-methyl-1-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine
SMILESCNCc1ncc(-c2cccc(C)c2[N+](=O)[O-])o1
InChIInChI=1S/C12H13N3O3/c1-8-4-3-5-9(12(8)15(16)17)10-6-14-11(18-10)7-13-2/h3-6,13H,7H2,1-2H3
InChIKeyCLTPQQBBNQICQW-UHFFFAOYSA-N
XLogP2.28
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.28
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 N-methyl-1-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine?
The IUPAC name of N-methyl-1-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine (CID 65179157) is N-methyl-1-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine is CNCc1ncc(-c2cccc(C)c2[N+](=O)[O-])o1.
What is the InChIKey of N-methyl-1-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine?
The InChIKey is CLTPQQBBNQICQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-4-3-5-9(12(8)15(16)17)10-6-14-11(18-10)7-13-2/h3-6,13H,7H2,1-2H3.
What are the key properties of N-methyl-1-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine?
N-methyl-1-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine has a molecular weight of 247.25 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine is sourced from PubChem (CID 65179157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).