[3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate

C16H13NO5 — CID 11266534

IUPAC[3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C16H13NO5/c18-16(10-9-13-5-2-1-3-6-13)22-15-8-4-7-14(11-15)12-21-17(19)20/h1-11H,12H2/b10-9+
InChIKeyZCKXCVIWOSASDV-MDZDMXLPSA-N
MW299.28 g/mol
LogP3.01
Rot. Bonds6

About [3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate

[3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 11266534) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate
PubChem CID11266534
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name[3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C16H13NO5/c18-16(10-9-13-5-2-1-3-6-13)22-15-8-4-7-14(11-15)12-21-17(19)20/h1-11H,12H2/b10-9+
InChIKeyZCKXCVIWOSASDV-MDZDMXLPSA-N
XLogP3.01
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid
CID 122184874
[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate
CID 91015096
[4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 57486654
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854728
(3-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175339
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate
CID 144902850
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941

Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate (CID 11266534) is [3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1cccc(CO[N+](=O)[O-])c1.
What is the InChIKey of [3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is ZCKXCVIWOSASDV-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H13NO5/c18-16(10-9-13-5-2-1-3-6-13)22-15-8-4-7-14(11-15)12-21-17(19)20/h1-11H,12H2/b10-9+.
What are the key properties of [3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate?
[3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 299.28 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 11266534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).