3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate

C14H18N2O6 — CID 151708912

IUPAC3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC(C)(C)C)c(N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c1-7-10(15)8(13(18)22-14(2,3)4)6-9(12(17)21-5)11(7)16(19)20/h6H,15H2,1-5H3
InChIKeyRGDJYHJGQSFDKL-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.23
Rot. Bonds3

About 3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate

3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate (PubChem CID 151708912) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate
PubChem CID151708912
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC(C)(C)C)c(N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c1-7-10(15)8(13(18)22-14(2,3)4)6-9(12(17)21-5)11(7)16(19)20/h6H,15H2,1-5H3
InChIKeyRGDJYHJGQSFDKL-UHFFFAOYSA-N
XLogP2.23
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate (CID 151708912) is 3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC(C)(C)C)c(N)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate?
The InChIKey is RGDJYHJGQSFDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-7-10(15)8(13(18)22-14(2,3)4)6-9(12(17)21-5)11(7)16(19)20/h6H,15H2,1-5H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate?
3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate has a molecular weight of 310.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 151708912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).