methyl 2-tert-butyl-5-nitrobenzoate

C12H15NO4 — CID 20815738

IUPACmethyl 2-tert-butyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C(C)(C)C
InChIInChI=1S/C12H15NO4/c1-12(2,3)10-6-5-8(13(15)16)7-9(10)11(14)17-4/h5-7H,1-4H3
InChIKeyNEWYJWPTZCLFEI-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.68
Rot. Bonds2

About methyl 2-tert-butyl-5-nitrobenzoate

methyl 2-tert-butyl-5-nitrobenzoate (PubChem CID 20815738) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 2-tert-butyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-5-nitrobenzoate
PubChem CID20815738
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 2-tert-butyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C(C)(C)C
InChIInChI=1S/C12H15NO4/c1-12(2,3)10-6-5-8(13(15)16)7-9(10)11(14)17-4/h5-7H,1-4H3
InChIKeyNEWYJWPTZCLFEI-UHFFFAOYSA-N
XLogP2.68
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-tert-butyl-2-hydroxy-5-nitrobenzoate
CID 11097093
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
methyl 2-(2-diazoacetyl)-5-nitrobenzoate
CID 71430430
methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate
CID 15240542
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 2-tert-butyl-5-nitrosobenzoate
CID 163539402
methyl 5-nitro-2-pyridin-3-ylbenzoate
CID 46317465
methyl 5-nitro-2-(oxiran-2-yl)benzoate
CID 10900226

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-5-nitrobenzoate?
The IUPAC name of methyl 2-tert-butyl-5-nitrobenzoate (CID 20815738) is methyl 2-tert-butyl-5-nitrobenzoate.
What is the SMILES notation for methyl 2-tert-butyl-5-nitrobenzoate?
The canonical SMILES for methyl 2-tert-butyl-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1C(C)(C)C.
What is the InChIKey of methyl 2-tert-butyl-5-nitrobenzoate?
The InChIKey is NEWYJWPTZCLFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(2,3)10-6-5-8(13(15)16)7-9(10)11(14)17-4/h5-7H,1-4H3.
What are the key properties of methyl 2-tert-butyl-5-nitrobenzoate?
methyl 2-tert-butyl-5-nitrobenzoate has a molecular weight of 237.25 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-5-nitrobenzoate is sourced from PubChem (CID 20815738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).