3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid

C12H9N3O6 — CID 76935874

IUPAC3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc([N+](=O)[O-])c(OCc2ncon2)c1
InChIInChI=1S/C12H9N3O6/c16-12(17)4-2-8-1-3-9(15(18)19)10(5-8)20-6-11-13-7-21-14-11/h1-5,7H,6H2,(H,16,17)
InChIKeyXKNAZXSOJXCDLK-UHFFFAOYSA-N
MW291.22 g/mol
LogP1.65
Rot. Bonds6

About 3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid

3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 76935874) has the molecular formula C12H9N3O6 and a molecular weight of 291.22 g/mol. Its IUPAC name is 3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID76935874
Molecular FormulaC12H9N3O6
Molecular Weight291.22 g/mol
Exact Mass291.05
IUPAC Name3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc([N+](=O)[O-])c(OCc2ncon2)c1
InChIInChI=1S/C12H9N3O6/c16-12(17)4-2-8-1-3-9(15(18)19)10(5-8)20-6-11-13-7-21-14-11/h1-5,7H,6H2,(H,16,17)
InChIKeyXKNAZXSOJXCDLK-UHFFFAOYSA-N
XLogP1.65
TPSA128.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 43473099
3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112722525
(E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid
CID 62116112
(E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid
CID 106438966
3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid
CID 77110325
3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid
CID 76939815
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62115342
(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
(E)-3-(3-but-3-en-2-yloxy-4-nitrophenyl)prop-2-enoic acid
CID 55067529
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
(E)-3-[4-(2-fluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 80694288

Frequently Asked Questions

What is the IUPAC name of 3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid (CID 76935874) is 3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc([N+](=O)[O-])c(OCc2ncon2)c1.
What is the InChIKey of 3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is XKNAZXSOJXCDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O6/c16-12(17)4-2-8-1-3-9(15(18)19)10(5-8)20-6-11-13-7-21-14-11/h1-5,7H,6H2,(H,16,17).
What are the key properties of 3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid?
3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 291.22 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76935874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).