3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine

C12H13N3O3 — CID 65178544

IUPAC3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
SMILESNCCCc1ncc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H13N3O3/c13-6-2-5-12-14-8-11(18-12)9-3-1-4-10(7-9)15(16)17/h1,3-4,7-8H,2,5-6,13H2
InChIKeySXPKQXMXTXPQMW-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.14
Rot. Bonds5

About 3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine

3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine (PubChem CID 65178544) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
PubChem CID65178544
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
SMILESNCCCc1ncc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H13N3O3/c13-6-2-5-12-14-8-11(18-12)9-3-1-4-10(7-9)15(16)17/h1,3-4,7-8H,2,5-6,13H2
InChIKeySXPKQXMXTXPQMW-UHFFFAOYSA-N
XLogP2.14
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.14
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

2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole
CID 43144288
N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183195
N-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182866
3-[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65179138
3-[5-(3-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65179148
3-(5-naphthalen-2-yl-1,3-oxazol-2-yl)propan-1-amine
CID 65179310
2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine
CID 135155089
3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride
CID 120776131
5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43525389
2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65181972
3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 82879725
3-[5-(3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65178926

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine (CID 65178544) is 3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine is NCCCc1ncc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine?
The InChIKey is SXPKQXMXTXPQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-6-2-5-12-14-8-11(18-12)9-3-1-4-10(7-9)15(16)17/h1,3-4,7-8H,2,5-6,13H2.
What are the key properties of 3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine?
3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine has a molecular weight of 247.25 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine is sourced from PubChem (CID 65178544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).