methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate

C11H14NO7P — CID 101043021

IUPACmethyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate
SMILESCOC(=O)c1c(CP(=O)(OC)OC)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H14NO7P/c1-17-11(13)10-8(7-20(16,18-2)19-3)5-4-6-9(10)12(14)15/h4-6H,7H2,1-3H3
InChIKeyJNCQSUBENLEKFP-UHFFFAOYSA-N
MW303.21 g/mol
LogP2.37
Rot. Bonds6

About methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate

methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate (PubChem CID 101043021) has the molecular formula C11H14NO7P and a molecular weight of 303.21 g/mol. Its IUPAC name is methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate
PubChem CID101043021
Molecular FormulaC11H14NO7P
Molecular Weight303.21 g/mol
Exact Mass303.05
IUPAC Namemethyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate
SMILESCOC(=O)c1c(CP(=O)(OC)OC)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H14NO7P/c1-17-11(13)10-8(7-20(16,18-2)19-3)5-4-6-9(10)12(14)15/h4-6H,7H2,1-3H3
InChIKeyJNCQSUBENLEKFP-UHFFFAOYSA-N
XLogP2.37
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 52.37
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate
CID 169386668
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 66643062
methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate
CID 54332340
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
methyl 2-nitro-6-(trifluoromethyl)benzoate
CID 46311175
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate
CID 117451167
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate
CID 159155492
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate?
The IUPAC name of methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate (CID 101043021) is methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate.
What is the SMILES notation for methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate?
The canonical SMILES for methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate is COC(=O)c1c(CP(=O)(OC)OC)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate?
The InChIKey is JNCQSUBENLEKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO7P/c1-17-11(13)10-8(7-20(16,18-2)19-3)5-4-6-9(10)12(14)15/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate?
methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate has a molecular weight of 303.21 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate is sourced from PubChem (CID 101043021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).