methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate

C13H16N2O6 — CID 139887409

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate
SMILESCOC(=O)c1cccc(N(C(=O)OC(C)(C)C)[N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14(15(18)19)10-7-5-6-9(8-10)11(16)20-4/h5-8H,1-4H3
InChIKeyJQGIRCXBOUYBKJ-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.41
Rot. Bonds3

About methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate

methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate (PubChem CID 139887409) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate
PubChem CID139887409
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate
SMILESCOC(=O)c1cccc(N(C(=O)OC(C)(C)C)[N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14(15(18)19)10-7-5-6-9(8-10)11(16)20-4/h5-8H,1-4H3
InChIKeyJQGIRCXBOUYBKJ-UHFFFAOYSA-N
XLogP2.41
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate (CID 139887409) is methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate is COC(=O)c1cccc(N(C(=O)OC(C)(C)C)[N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate?
The InChIKey is JQGIRCXBOUYBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14(15(18)19)10-7-5-6-9(8-10)11(16)20-4/h5-8H,1-4H3.
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate has a molecular weight of 296.28 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate is sourced from PubChem (CID 139887409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).