methyl 2-[2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoyloxy]benzoate

C18H15NO7 — CID 53357857

IUPACmethyl 2-[2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoyloxy]benzoate
SMILESC=C(C(=O)Oc1ccccc1C(=O)OC)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15NO7/c1-11(16(20)12-7-3-5-9-14(12)19(23)24)17(21)26-15-10-6-4-8-13(15)18(22)25-2/h3-10,16,20H,1H2,2H3
InChIKeyQOPGHVJRYSWMIC-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.58
Rot. Bonds6

About methyl 2-[2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoyloxy]benzoate

methyl 2-[2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoyloxy]benzoate (PubChem CID 53357857) has the molecular formula C18H15NO7 and a molecular weight of 357.32 g/mol. Its IUPAC name is methyl 2-[2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoyloxy]benzoate
PubChem CID53357857
Molecular FormulaC18H15NO7
Molecular Weight357.32 g/mol
Exact Mass357.08
IUPAC Namemethyl 2-[2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoyloxy]benzoate
SMILESC=C(C(=O)Oc1ccccc1C(=O)OC)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15NO7/c1-11(16(20)12-7-3-5-9-14(12)19(23)24)17(21)26-15-10-6-4-8-13(15)18(22)25-2/h3-10,16,20H,1H2,2H3
InChIKeyQOPGHVJRYSWMIC-UHFFFAOYSA-N
XLogP2.58
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.58
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoyloxy]benzoate?
The IUPAC name of methyl 2-[2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoyloxy]benzoate (CID 53357857) is methyl 2-[2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoyloxy]benzoate.
What is the SMILES notation for methyl 2-[2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoyloxy]benzoate?
The canonical SMILES for methyl 2-[2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoyloxy]benzoate is C=C(C(=O)Oc1ccccc1C(=O)OC)C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoyloxy]benzoate?
The InChIKey is QOPGHVJRYSWMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO7/c1-11(16(20)12-7-3-5-9-14(12)19(23)24)17(21)26-15-10-6-4-8-13(15)18(22)25-2/h3-10,16,20H,1H2,2H3.
What are the key properties of methyl 2-[2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoyloxy]benzoate?
methyl 2-[2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoyloxy]benzoate has a molecular weight of 357.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoyloxy]benzoate is sourced from PubChem (CID 53357857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).