2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate

C15H13N2O7- — CID 7247781

IUPAC2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate
SMILESCOc1cccc(/C=C\c2onc(C)c2[N+](=O)[O-])c1OCC(=O)[O-]
InChIInChI=1S/C15H14N2O7/c1-9-14(17(20)21)11(24-16-9)7-6-10-4-3-5-12(22-2)15(10)23-8-13(18)19/h3-7H,8H2,1-2H3,(H,18,19)/p-1/b7-6-
InChIKeyNBBNPXWZSTZATL-SREVYHEPSA-M
MW333.28 g/mol
LogP1.20
Rot. Bonds7

About 2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate

2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate (PubChem CID 7247781) has the molecular formula C15H13N2O7- and a molecular weight of 333.28 g/mol. Its IUPAC name is 2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate
PubChem CID7247781
Molecular FormulaC15H13N2O7-
Molecular Weight333.28 g/mol
Exact Mass333.07
IUPAC Name2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate
SMILESCOc1cccc(/C=C\c2onc(C)c2[N+](=O)[O-])c1OCC(=O)[O-]
InChIInChI=1S/C15H14N2O7/c1-9-14(17(20)21)11(24-16-9)7-6-10-4-3-5-12(22-2)15(10)23-8-13(18)19/h3-7H,8H2,1-2H3,(H,18,19)/p-1/b7-6-
InChIKeyNBBNPXWZSTZATL-SREVYHEPSA-M
XLogP1.20
TPSA127.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid
CID 5223947
2-(2-formyl-6-methoxyphenoxy)acetate
CID 6933847
5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 93011636
5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 2984498
2-[2-ethoxy-6-[(Z)-2-nitroethenyl]phenoxy]acetate
CID 7476954
5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 6179683
5-[2-(1H-indol-3-yl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 136981416
5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 71950414
2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 6297936
5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 2978703
3-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole
CID 4204988
2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide
CID 134100440

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate?
The IUPAC name of 2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate (CID 7247781) is 2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate?
The canonical SMILES for 2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate is COc1cccc(/C=C\c2onc(C)c2[N+](=O)[O-])c1OCC(=O)[O-].
What is the InChIKey of 2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate?
The InChIKey is NBBNPXWZSTZATL-SREVYHEPSA-M. The full InChI is InChI=1S/C15H14N2O7/c1-9-14(17(20)21)11(24-16-9)7-6-10-4-3-5-12(22-2)15(10)23-8-13(18)19/h3-7H,8H2,1-2H3,(H,18,19)/p-1/b7-6-.
What are the key properties of 2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate?
2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate has a molecular weight of 333.28 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate is sourced from PubChem (CID 7247781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).