methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate

C17H15NO4 — CID 68691464

IUPACmethyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO4/c1-22-17(19)15-11-4-2-7-13(15)9-6-10-14-8-3-5-12-16(14)18(20)21/h2-9,11-12H,10H2,1H3/b9-6+
InChIKeyOZWXYBSUJQGFGG-RMKNXTFCSA-N
MW297.31 g/mol
LogP3.64
Rot. Bonds5

About methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate

methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate (PubChem CID 68691464) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate
PubChem CID68691464
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO4/c1-22-17(19)15-11-4-2-7-13(15)9-6-10-14-8-3-5-12-16(14)18(20)21/h2-9,11-12H,10H2,1H3/b9-6+
InChIKeyOZWXYBSUJQGFGG-RMKNXTFCSA-N
XLogP3.64
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
CID 135084302
methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
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methyl 2-[(2-nitrophenyl)methylideneamino]benzoate
CID 11055192
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
methyl 2-(3-phenoxyprop-1-enyl)benzoate
CID 67414986
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
methyl 2-[(E)-2-ethoxyethenyl]benzoate
CID 146567603
methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate
CID 170501357
methyl 4-[(2-nitrophenyl)methoxy]benzoate
CID 26218557
methyl 2-[(Z)-2-(2-bromophenyl)ethenyl]benzoate
CID 14690852

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate?
The IUPAC name of methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate (CID 68691464) is methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate is COC(=O)c1ccccc1/C=C/Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate?
The InChIKey is OZWXYBSUJQGFGG-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H15NO4/c1-22-17(19)15-11-4-2-7-13(15)9-6-10-14-8-3-5-12-16(14)18(20)21/h2-9,11-12H,10H2,1H3/b9-6+.
What are the key properties of methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate?
methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate has a molecular weight of 297.31 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate is sourced from PubChem (CID 68691464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).