(2,6-dinitrophenyl)methyl 2-methylprop-2-enoate

C11H10N2O6 — CID 88709491

IUPAC(2,6-dinitrophenyl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O6/c1-7(2)11(14)19-6-8-9(12(15)16)4-3-5-10(8)13(17)18/h3-5H,1,6H2,2H3
InChIKeyZMZDDKOFZYVMQA-UHFFFAOYSA-N
MW266.21 g/mol
LogP2.12
Rot. Bonds5

About (2,6-dinitrophenyl)methyl 2-methylprop-2-enoate

(2,6-dinitrophenyl)methyl 2-methylprop-2-enoate (PubChem CID 88709491) has the molecular formula C11H10N2O6 and a molecular weight of 266.21 g/mol. Its IUPAC name is (2,6-dinitrophenyl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,6-dinitrophenyl)methyl 2-methylprop-2-enoate
PubChem CID88709491
Molecular FormulaC11H10N2O6
Molecular Weight266.21 g/mol
Exact Mass266.05
IUPAC Name(2,6-dinitrophenyl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O6/c1-7(2)11(14)19-6-8-9(12(15)16)4-3-5-10(8)13(17)18/h3-5H,1,6H2,2H3
InChIKeyZMZDDKOFZYVMQA-UHFFFAOYSA-N
XLogP2.12
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 52.12
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

1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate
CID 118029137
(2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate
CID 90355387
(2,6-dinitrophenyl)methyl 4-aminobutanoate
CID 87193615
(2,6-dinitrophenyl)methyl N,N-dibutylcarbamate
CID 58710937
(2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 18381182
2-ethyl-3-nitrophenol
CID 59302303
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate
CID 91531382
2-ethyl-3-nitrobenzoate
CID 21114937
10-(2-methylprop-2-enoyloxymethyl)anthracene-9-carboxylic acid
CID 129174154
(2-ethylphenyl)methyl 2-methylprop-2-enoate
CID 22748890
methyl 3-(2-hydroxy-6-nitrophenyl)propanoate
CID 174288633

Frequently Asked Questions

What is the IUPAC name of (2,6-dinitrophenyl)methyl 2-methylprop-2-enoate?
The IUPAC name of (2,6-dinitrophenyl)methyl 2-methylprop-2-enoate (CID 88709491) is (2,6-dinitrophenyl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (2,6-dinitrophenyl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (2,6-dinitrophenyl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of (2,6-dinitrophenyl)methyl 2-methylprop-2-enoate?
The InChIKey is ZMZDDKOFZYVMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6/c1-7(2)11(14)19-6-8-9(12(15)16)4-3-5-10(8)13(17)18/h3-5H,1,6H2,2H3.
What are the key properties of (2,6-dinitrophenyl)methyl 2-methylprop-2-enoate?
(2,6-dinitrophenyl)methyl 2-methylprop-2-enoate has a molecular weight of 266.21 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dinitrophenyl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 88709491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).