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

C13H10N2O6 — CID 60873645

IUPAC(E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc([N+](=O)[O-])ccc1OCc1cnoc1
InChIInChI=1S/C13H10N2O6/c16-13(17)4-1-10-5-11(15(18)19)2-3-12(10)20-7-9-6-14-21-8-9/h1-6,8H,7H2,(H,16,17)/b4-1+
InChIKeyGKHKPKSHVLDBNH-DAFODLJHSA-N
MW290.23 g/mol
LogP2.26
Rot. Bonds6

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

(E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 60873645) has the molecular formula C13H10N2O6 and a molecular weight of 290.23 g/mol. Its IUPAC name is (E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID60873645
Molecular FormulaC13H10N2O6
Molecular Weight290.23 g/mol
Exact Mass290.05
IUPAC Name(E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc([N+](=O)[O-])ccc1OCc1cnoc1
InChIInChI=1S/C13H10N2O6/c16-13(17)4-1-10-5-11(15(18)19)2-3-12(10)20-7-9-6-14-21-8-9/h1-6,8H,7H2,(H,16,17)/b4-1+
InChIKeyGKHKPKSHVLDBNH-DAFODLJHSA-N
XLogP2.26
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 43473099
(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
4-[(2-nitrophenoxy)methyl]-1,2-oxazole
CID 71413295
2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde
CID 102881298
3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 66917538
(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-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 57319289
(Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid
CID 92909546
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide
CID 8534889

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid (CID 60873645) is (E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc([N+](=O)[O-])ccc1OCc1cnoc1.
What is the InChIKey of (E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is GKHKPKSHVLDBNH-DAFODLJHSA-N. The full InChI is InChI=1S/C13H10N2O6/c16-13(17)4-1-10-5-11(15(18)19)2-3-12(10)20-7-9-6-14-21-8-9/h1-6,8H,7H2,(H,16,17)/b4-1+.
What are the key properties of (E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 290.23 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 60873645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).