methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate

C12H15NO5 — CID 11097093

IUPACmethyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
InChIInChI=1S/C12H15NO5/c1-12(2,3)9-6-7(13(16)17)5-8(10(9)14)11(15)18-4/h5-6,14H,1-4H3
InChIKeyGQTYPNMJZGNEFG-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.38
Rot. Bonds2

About methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate

methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate (PubChem CID 11097093) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate
PubChem CID11097093
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
InChIInChI=1S/C12H15NO5/c1-12(2,3)9-6-7(13(16)17)5-8(10(9)14)11(15)18-4/h5-6,14H,1-4H3
InChIKeyGQTYPNMJZGNEFG-UHFFFAOYSA-N
XLogP2.38
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-tert-butyl-5-nitrobenzoate
CID 20815738
1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one
CID 175010805
methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate
CID 134649515
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
dimethyl 5-tert-butyl-2-hydroxybenzene-1,3-dicarboxylate
CID 170871811
dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
methyl 2-bromo-3-chloro-5-nitrobenzoate
CID 81445922
methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 167314017
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
methyl 3-cyano-5-nitro-2-(trifluoromethyl)benzoate
CID 134648248

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate?
The IUPAC name of methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate (CID 11097093) is methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate.
What is the SMILES notation for methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate?
The canonical SMILES for methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O.
What is the InChIKey of methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate?
The InChIKey is GQTYPNMJZGNEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-12(2,3)9-6-7(13(16)17)5-8(10(9)14)11(15)18-4/h5-6,14H,1-4H3.
What are the key properties of methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate?
methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate has a molecular weight of 253.25 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate is sourced from PubChem (CID 11097093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).