3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C12H13NO6 — CID 59407362

IUPAC3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OCCCO[N+](=O)[O-]
InChIInChI=1S/C12H13NO6/c14-11-5-2-10(3-6-11)4-7-12(15)18-8-1-9-19-13(16)17/h2-7,14H,1,8-9H2/b7-4+
InChIKeyVHEOQGHXWRITKW-QPJJXVBHSA-N
MW267.24 g/mol
LogP1.55
Rot. Bonds7

About 3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 59407362) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID59407362
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OCCCO[N+](=O)[O-]
InChIInChI=1S/C12H13NO6/c14-11-5-2-10(3-6-11)4-7-12(15)18-8-1-9-19-13(16)17/h2-7,14H,1,8-9H2/b7-4+
InChIKeyVHEOQGHXWRITKW-QPJJXVBHSA-N
XLogP1.55
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

[4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 59407321
[4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 59407374
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
hydroxymethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 134285367
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid
CID 101219702
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 90833706
2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 89047695
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
[2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate
CID 85041314

Frequently Asked Questions

What is the IUPAC name of 3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of 3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 59407362) is 3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for 3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)OCCCO[N+](=O)[O-].
What is the InChIKey of 3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is VHEOQGHXWRITKW-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H13NO6/c14-11-5-2-10(3-6-11)4-7-12(15)18-8-1-9-19-13(16)17/h2-7,14H,1,8-9H2/b7-4+.
What are the key properties of 3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 267.24 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 59407362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).