phenyl (E)-3-(4-nitrophenyl)prop-2-enoate

C15H11NO4 — CID 8765455

IUPACphenyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccccc1
InChIInChI=1S/C15H11NO4/c17-15(20-14-4-2-1-3-5-14)11-8-12-6-9-13(10-7-12)16(18)19/h1-11H/b11-8+
InChIKeyMXBRQCBBXUPJDK-DHZHZOJOSA-N
MW269.26 g/mol
LogP3.21
Rot. Bonds4

About phenyl (E)-3-(4-nitrophenyl)prop-2-enoate

phenyl (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 8765455) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is phenyl (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namephenyl (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID8765455
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Namephenyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccccc1
InChIInChI=1S/C15H11NO4/c17-15(20-14-4-2-1-3-5-14)11-8-12-6-9-13(10-7-12)16(18)19/h1-11H/b11-8+
InChIKeyMXBRQCBBXUPJDK-DHZHZOJOSA-N
XLogP3.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
(4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 98469177
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2397320
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8764606
(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate
CID 175471707
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 6231337

Frequently Asked Questions

What is the IUPAC name of phenyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of phenyl (E)-3-(4-nitrophenyl)prop-2-enoate (CID 8765455) is phenyl (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for phenyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for phenyl (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccccc1.
What is the InChIKey of phenyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is MXBRQCBBXUPJDK-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H11NO4/c17-15(20-14-4-2-1-3-5-14)11-8-12-6-9-13(10-7-12)16(18)19/h1-11H/b11-8+.
What are the key properties of phenyl (E)-3-(4-nitrophenyl)prop-2-enoate?
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 269.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 8765455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).