methyl 2-tert-butyl-5-nitrosobenzoate

C12H15NO3 — CID 163539402

IUPACmethyl 2-tert-butyl-5-nitrosobenzoate
SMILESCOC(=O)c1cc(N=O)ccc1C(C)(C)C
InChIInChI=1S/C12H15NO3/c1-12(2,3)10-6-5-8(13-15)7-9(10)11(14)16-4/h5-7H,1-4H3
InChIKeyDZUVVPPYIRLRCU-UHFFFAOYSA-N
MW221.26 g/mol
LogP3.17
Rot. Bonds2

About methyl 2-tert-butyl-5-nitrosobenzoate

methyl 2-tert-butyl-5-nitrosobenzoate (PubChem CID 163539402) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 2-tert-butyl-5-nitrosobenzoate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-5-nitrosobenzoate
PubChem CID163539402
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 2-tert-butyl-5-nitrosobenzoate
SMILESCOC(=O)c1cc(N=O)ccc1C(C)(C)C
InChIInChI=1S/C12H15NO3/c1-12(2,3)10-6-5-8(13-15)7-9(10)11(14)16-4/h5-7H,1-4H3
InChIKeyDZUVVPPYIRLRCU-UHFFFAOYSA-N
XLogP3.17
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(methylamino)-5-nitrosobenzoate
CID 82254168
dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
methyl 3-tert-butylnaphthalene-2-carboxylate
CID 58452214
methyl 2-tert-butyl-4,5-dichlorobenzoate
CID 59441386
methyl 3,4-ditert-butylbenzoate
CID 14173309
dimethyl 5-tert-butyl-2-hydroxybenzene-1,3-dicarboxylate
CID 170871811
methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate
CID 15908511
methyl 2,4,6-tritert-butylbenzoate
CID 5059268
methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate
CID 11097093
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576
methyl 4-tert-butyl-3-propan-2-ylbenzoate
CID 59300556

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-5-nitrosobenzoate?
The IUPAC name of methyl 2-tert-butyl-5-nitrosobenzoate (CID 163539402) is methyl 2-tert-butyl-5-nitrosobenzoate.
What is the SMILES notation for methyl 2-tert-butyl-5-nitrosobenzoate?
The canonical SMILES for methyl 2-tert-butyl-5-nitrosobenzoate is COC(=O)c1cc(N=O)ccc1C(C)(C)C.
What is the InChIKey of methyl 2-tert-butyl-5-nitrosobenzoate?
The InChIKey is DZUVVPPYIRLRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,3)10-6-5-8(13-15)7-9(10)11(14)16-4/h5-7H,1-4H3.
What are the key properties of methyl 2-tert-butyl-5-nitrosobenzoate?
methyl 2-tert-butyl-5-nitrosobenzoate has a molecular weight of 221.26 g/mol, XLogP of 3.17, 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-nitrosobenzoate is sourced from PubChem (CID 163539402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).