methyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate

C13H13NO6 — CID 11818294

IUPACmethyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13NO6/c1-8(13(16)19-3)12(20-9(2)15)10-4-6-11(7-5-10)14(17)18/h4-7,12H,1H2,2-3H3
InChIKeyHUCKOGGDCTWBMH-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.93
Rot. Bonds5

About methyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate

methyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate (PubChem CID 11818294) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is methyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate
PubChem CID11818294
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Namemethyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13NO6/c1-8(13(16)19-3)12(20-9(2)15)10-4-6-11(7-5-10)14(17)18/h4-7,12H,1H2,2-3H3
InChIKeyHUCKOGGDCTWBMH-UHFFFAOYSA-N
XLogP1.93
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate (CID 11818294) is methyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(OC(C)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is HUCKOGGDCTWBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-8(13(16)19-3)12(20-9(2)15)10-4-6-11(7-5-10)14(17)18/h4-7,12H,1H2,2-3H3.
What are the key properties of methyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate?
methyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 279.25 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 11818294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).