2-(2,3-dinitrophenyl)ethyl prop-2-enoate

C11H10N2O6 — CID 88709504

IUPAC2-(2,3-dinitrophenyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O6/c1-2-10(14)19-7-6-8-4-3-5-9(12(15)16)11(8)13(17)18/h2-5H,1,6-7H2
InChIKeyOLVIMIUNMZLIPQ-UHFFFAOYSA-N
MW266.21 g/mol
LogP1.77
Rot. Bonds6

About 2-(2,3-dinitrophenyl)ethyl prop-2-enoate

2-(2,3-dinitrophenyl)ethyl prop-2-enoate (PubChem CID 88709504) has the molecular formula C11H10N2O6 and a molecular weight of 266.21 g/mol. Its IUPAC name is 2-(2,3-dinitrophenyl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(2,3-dinitrophenyl)ethyl prop-2-enoate
PubChem CID88709504
Molecular FormulaC11H10N2O6
Molecular Weight266.21 g/mol
Exact Mass266.05
IUPAC Name2-(2,3-dinitrophenyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O6/c1-2-10(14)19-7-6-8-4-3-5-9(12(15)16)11(8)13(17)18/h2-5H,1,6-7H2
InChIKeyOLVIMIUNMZLIPQ-UHFFFAOYSA-N
XLogP1.77
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate
CID 164897892
3-(2-nitrophenyl)propyl prop-2-enoate
CID 70496530
2-(2,3-dinitrophenyl)ethyl formate
CID 91803762
2-(2-nitrophenoxy)ethyl prop-2-enoate
CID 102248252
3-(2,3,5-trinitrophenyl)propyl prop-2-enoate
CID 88708333
2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
3-(2,4-dinitrophenyl)propyl prop-2-enoate
CID 88710121
2-[2-(trifluoromethyl)phenyl]ethyl prop-2-enoate
CID 150969987
2-(2-propan-2-ylphenyl)ethyl prop-2-enoate
CID 91061746
1,2-dinitro-3-(3-phenylpropyl)benzene
CID 174655741
dimethyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride
CID 87166362
oxo-bis[2-(2-prop-2-enoyloxyethyl)phenoxy]phosphanium
CID 23219499

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dinitrophenyl)ethyl prop-2-enoate?
The IUPAC name of 2-(2,3-dinitrophenyl)ethyl prop-2-enoate (CID 88709504) is 2-(2,3-dinitrophenyl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(2,3-dinitrophenyl)ethyl prop-2-enoate?
The canonical SMILES for 2-(2,3-dinitrophenyl)ethyl prop-2-enoate is C=CC(=O)OCCc1cccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-(2,3-dinitrophenyl)ethyl prop-2-enoate?
The InChIKey is OLVIMIUNMZLIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6/c1-2-10(14)19-7-6-8-4-3-5-9(12(15)16)11(8)13(17)18/h2-5H,1,6-7H2.
What are the key properties of 2-(2,3-dinitrophenyl)ethyl prop-2-enoate?
2-(2,3-dinitrophenyl)ethyl prop-2-enoate has a molecular weight of 266.21 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dinitrophenyl)ethyl prop-2-enoate is sourced from PubChem (CID 88709504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).