3-(2,3,5-trinitrophenyl)propyl prop-2-enoate

C12H11N3O8 — CID 88708333

IUPAC3-(2,3,5-trinitrophenyl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O8/c1-2-11(16)23-5-3-4-8-6-9(13(17)18)7-10(14(19)20)12(8)15(21)22/h2,6-7H,1,3-5H2
InChIKeyBHTUQBQXHPCVMD-UHFFFAOYSA-N
MW325.23 g/mol
LogP2.07
Rot. Bonds8

About 3-(2,3,5-trinitrophenyl)propyl prop-2-enoate

3-(2,3,5-trinitrophenyl)propyl prop-2-enoate (PubChem CID 88708333) has the molecular formula C12H11N3O8 and a molecular weight of 325.23 g/mol. Its IUPAC name is 3-(2,3,5-trinitrophenyl)propyl prop-2-enoate.

Molecular Properties

Compound Name3-(2,3,5-trinitrophenyl)propyl prop-2-enoate
PubChem CID88708333
Molecular FormulaC12H11N3O8
Molecular Weight325.23 g/mol
Exact Mass325.05
IUPAC Name3-(2,3,5-trinitrophenyl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O8/c1-2-11(16)23-5-3-4-8-6-9(13(17)18)7-10(14(19)20)12(8)15(21)22/h2,6-7H,1,3-5H2
InChIKeyBHTUQBQXHPCVMD-UHFFFAOYSA-N
XLogP2.07
TPSA155.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-(2,4-dinitrophenyl)propyl prop-2-enoate
CID 88710121
3-(2-nitrophenyl)propyl prop-2-enoate
CID 70496530
2-(2,3-dinitrophenyl)ethyl prop-2-enoate
CID 88709504
2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate
CID 164897892
2-(2-nitrophenoxy)ethyl prop-2-enoate
CID 102248252
(3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate
CID 163198830
2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate
CID 139922179
3-[2-(aminomethyl)phenyl]propyl prop-2-enoate
CID 174579618
8-nitrooxyoctyl prop-2-enoate;hydrochloride
CID 141040606
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5-trinitrophenyl)propyl prop-2-enoate?
The IUPAC name of 3-(2,3,5-trinitrophenyl)propyl prop-2-enoate (CID 88708333) is 3-(2,3,5-trinitrophenyl)propyl prop-2-enoate.
What is the SMILES notation for 3-(2,3,5-trinitrophenyl)propyl prop-2-enoate?
The canonical SMILES for 3-(2,3,5-trinitrophenyl)propyl prop-2-enoate is C=CC(=O)OCCCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 3-(2,3,5-trinitrophenyl)propyl prop-2-enoate?
The InChIKey is BHTUQBQXHPCVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O8/c1-2-11(16)23-5-3-4-8-6-9(13(17)18)7-10(14(19)20)12(8)15(21)22/h2,6-7H,1,3-5H2.
What are the key properties of 3-(2,3,5-trinitrophenyl)propyl prop-2-enoate?
3-(2,3,5-trinitrophenyl)propyl prop-2-enoate has a molecular weight of 325.23 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5-trinitrophenyl)propyl prop-2-enoate is sourced from PubChem (CID 88708333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).