(E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid

C12H9N3O6 — CID 43473099

IUPAC(E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc([N+](=O)[O-])ccc1OCc1ncon1
InChIInChI=1S/C12H9N3O6/c16-12(17)4-1-8-5-9(15(18)19)2-3-10(8)20-6-11-13-7-21-14-11/h1-5,7H,6H2,(H,16,17)/b4-1+
InChIKeyVELOMNHGHRCVJD-DAFODLJHSA-N
MW291.22 g/mol
LogP1.65
Rot. Bonds6

About (E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 43473099) has the molecular formula C12H9N3O6 and a molecular weight of 291.22 g/mol. Its IUPAC name is (E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID43473099
Molecular FormulaC12H9N3O6
Molecular Weight291.22 g/mol
Exact Mass291.05
IUPAC Name(E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc([N+](=O)[O-])ccc1OCc1ncon1
InChIInChI=1S/C12H9N3O6/c16-12(17)4-1-8-5-9(15(18)19)2-3-10(8)20-6-11-13-7-21-14-11/h1-5,7H,6H2,(H,16,17)/b4-1+
InChIKeyVELOMNHGHRCVJD-DAFODLJHSA-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'}

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Related Compounds

3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76935874
(E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 60873645
(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid
CID 29058005
(E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid
CID 170872237
(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699661
3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112722525
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde
CID 47364655
(E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one
CID 950215
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 76954491
1-(2-methoxy-5-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106399397
2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde
CID 66155835

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid (CID 43473099) is (E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc([N+](=O)[O-])ccc1OCc1ncon1.
What is the InChIKey of (E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is VELOMNHGHRCVJD-DAFODLJHSA-N. The full InChI is InChI=1S/C12H9N3O6/c16-12(17)4-1-8-5-9(15(18)19)2-3-10(8)20-6-11-13-7-21-14-11/h1-5,7H,6H2,(H,16,17)/b4-1+.
What are the key properties of (E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-nitro-2-(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 (E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 43473099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).