2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate

C13H15NO5 — CID 164897892

IUPAC2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cccc(CCO)c1[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-2-12(16)19-9-7-11-5-3-4-10(6-8-15)13(11)14(17)18/h2-5,15H,1,6-9H2
InChIKeyIERLOIMBDDRBIX-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.40
Rot. Bonds7

About 2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate

2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate (PubChem CID 164897892) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate
PubChem CID164897892
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cccc(CCO)c1[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-2-12(16)19-9-7-11-5-3-4-10(6-8-15)13(11)14(17)18/h2-5,15H,1,6-9H2
InChIKeyIERLOIMBDDRBIX-UHFFFAOYSA-N
XLogP1.40
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(2,3-dinitrophenyl)ethyl prop-2-enoate
CID 88709504
3-(2-nitrophenyl)propyl prop-2-enoate
CID 70496530
2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
2-(2-chlorophenyl)ethyl prop-2-enoate
CID 18316827
2-(2-nitrophenoxy)ethyl prop-2-enoate
CID 102248252
2-(2-propan-2-ylphenyl)ethyl prop-2-enoate
CID 91061746
2-[2-(trifluoromethyl)phenyl]ethyl prop-2-enoate
CID 150969987
3-(2,3,5-trinitrophenyl)propyl prop-2-enoate
CID 88708333
dimethyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride
CID 87166362
oxo-bis[2-(2-prop-2-enoyloxyethyl)phenoxy]phosphanium
CID 23219499
2-(2-nonylphenyl)ethyl prop-2-enoate
CID 67822598
methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride
CID 141252763

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate (CID 164897892) is 2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1cccc(CCO)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate?
The InChIKey is IERLOIMBDDRBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-2-12(16)19-9-7-11-5-3-4-10(6-8-15)13(11)14(17)18/h2-5,15H,1,6-9H2.
What are the key properties of 2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate?
2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate has a molecular weight of 265.26 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate is sourced from PubChem (CID 164897892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).