N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine

C13H15N3O3 — CID 65288571

IUPACN-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1coc(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H15N3O3/c1-2-7-14-8-10-9-19-13(15-10)11-5-3-4-6-12(11)16(17)18/h3-6,9,14H,2,7-8H2,1H3
InChIKeyWJTBBJKBCINREV-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.75
Rot. Bonds6

About N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine

N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine (PubChem CID 65288571) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
PubChem CID65288571
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1coc(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H15N3O3/c1-2-7-14-8-10-9-19-13(15-10)11-5-3-4-6-12(11)16(17)18/h3-6,9,14H,2,7-8H2,1H3
InChIKeyWJTBBJKBCINREV-UHFFFAOYSA-N
XLogP2.75
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine (CID 65288571) is N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine is CCCNCc1coc(-c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The InChIKey is WJTBBJKBCINREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-7-14-8-10-9-19-13(15-10)11-5-3-4-6-12(11)16(17)18/h3-6,9,14H,2,7-8H2,1H3.
What are the key properties of N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine has a molecular weight of 261.28 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 65288571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).