methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate

C9H8N2O7 — CID 22938302

IUPACmethyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O7/c1-18-8(12)4-5-2-6(10(14)15)9(13)7(3-5)11(16)17/h2-3,13H,4H2,1H3
InChIKeyJEPPUCFMMDZCPE-UHFFFAOYSA-N
MW256.17 g/mol
LogP0.92
Rot. Bonds4

About methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate

methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate (PubChem CID 22938302) has the molecular formula C9H8N2O7 and a molecular weight of 256.17 g/mol. Its IUPAC name is methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
PubChem CID22938302
Molecular FormulaC9H8N2O7
Molecular Weight256.17 g/mol
Exact Mass256.03
IUPAC Namemethyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O7/c1-18-8(12)4-5-2-6(10(14)15)9(13)7(3-5)11(16)17/h2-3,13H,4H2,1H3
InChIKeyJEPPUCFMMDZCPE-UHFFFAOYSA-N
XLogP0.92
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate
CID 96708480
methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate
CID 171011086
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171014323
3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid
CID 135127101
methyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate
CID 6476208
methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate
CID 171016680
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018
methyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate
CID 133103089
methyl 2-(3-methanethioyl-4-nitrophenyl)acetate
CID 147077891
2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid
CID 122052210
methyl 2-(2-nitrophenyl)acetate
CID 520464

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate?
The IUPAC name of methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate (CID 22938302) is methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate.
What is the SMILES notation for methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate?
The canonical SMILES for methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate is COC(=O)Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate?
The InChIKey is JEPPUCFMMDZCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O7/c1-18-8(12)4-5-2-6(10(14)15)9(13)7(3-5)11(16)17/h2-3,13H,4H2,1H3.
What are the key properties of methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate?
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate has a molecular weight of 256.17 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate is sourced from PubChem (CID 22938302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).