2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid

C13H14N4O5 — CID 119913601

IUPAC2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C13H14N4O5/c1-8(13(18)19)16(2)7-11-14-12(15-22-11)9-4-3-5-10(6-9)17(20)21/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyQTHIOYZNSQIDEB-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.55
Rot. Bonds6

About 2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid

2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid (PubChem CID 119913601) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is 2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
PubChem CID119913601
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Name2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C13H14N4O5/c1-8(13(18)19)16(2)7-11-14-12(15-22-11)9-4-3-5-10(6-9)17(20)21/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyQTHIOYZNSQIDEB-UHFFFAOYSA-N
XLogP1.55
TPSA122.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55828507
2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid
CID 122036952
N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 47046033
N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 55625873
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995003
1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344715
ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 47049268
[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate
CID 174465650
N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83281472
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid (CID 119913601) is 2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid is CC(C(=O)O)N(C)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid?
The InChIKey is QTHIOYZNSQIDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5/c1-8(13(18)19)16(2)7-11-14-12(15-22-11)9-4-3-5-10(6-9)17(20)21/h3-6,8H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid?
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid has a molecular weight of 306.28 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 119913601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).