2,2-dinitropentyl prop-2-enoate

C8H12N2O6 — CID 102248212

IUPAC2,2-dinitropentyl prop-2-enoate
SMILESC=CC(=O)OCC(CCC)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H12N2O6/c1-3-5-8(9(12)13,10(14)15)6-16-7(11)4-2/h4H,2-3,5-6H2,1H3
InChIKeyIZLZYYUFSJMNNJ-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.77
Rot. Bonds7

About 2,2-dinitropentyl prop-2-enoate

2,2-dinitropentyl prop-2-enoate (PubChem CID 102248212) has the molecular formula C8H12N2O6 and a molecular weight of 232.19 g/mol. Its IUPAC name is 2,2-dinitropentyl prop-2-enoate.

Molecular Properties

Compound Name2,2-dinitropentyl prop-2-enoate
PubChem CID102248212
Molecular FormulaC8H12N2O6
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Name2,2-dinitropentyl prop-2-enoate
SMILESC=CC(=O)OCC(CCC)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H12N2O6/c1-3-5-8(9(12)13,10(14)15)6-16-7(11)4-2/h4H,2-3,5-6H2,1H3
InChIKeyIZLZYYUFSJMNNJ-UHFFFAOYSA-N
XLogP0.77
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
(2-amino-2-ethylbutyl) prop-2-enoate
CID 57112910
[2-phenyl-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 139685478
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
[2-[ethoxy(methyl)phosphoryl]-2,2-difluoroethyl] prop-2-enoate;methane
CID 158014067
(2-ethyl-2-methyloctyl) prop-2-enoate
CID 129132567
2,2-dimethylbutyl prop-2-enoate;methanediol
CID 143956030
[2-(dipropylcarbamoylamino)-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 59460240
2,2,2-tri(prop-2-enoyloxy)ethyl prop-2-enoate
CID 19981602
[3-ethyl-2-methyl-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 175965047
diethyl-methyl-(2-methyl-1-prop-2-enoyloxypropan-2-yl)azanium
CID 156790116
ethyl prop-2-enoate;hydrochloride
CID 87359594

Frequently Asked Questions

What is the IUPAC name of 2,2-dinitropentyl prop-2-enoate?
The IUPAC name of 2,2-dinitropentyl prop-2-enoate (CID 102248212) is 2,2-dinitropentyl prop-2-enoate.
What is the SMILES notation for 2,2-dinitropentyl prop-2-enoate?
The canonical SMILES for 2,2-dinitropentyl prop-2-enoate is C=CC(=O)OCC(CCC)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,2-dinitropentyl prop-2-enoate?
The InChIKey is IZLZYYUFSJMNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O6/c1-3-5-8(9(12)13,10(14)15)6-16-7(11)4-2/h4H,2-3,5-6H2,1H3.
What are the key properties of 2,2-dinitropentyl prop-2-enoate?
2,2-dinitropentyl prop-2-enoate has a molecular weight of 232.19 g/mol, XLogP of 0.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dinitropentyl prop-2-enoate is sourced from PubChem (CID 102248212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).