(3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate

C13H16BrNO5 — CID 102979068

IUPAC(3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate
SMILESCOC(C)(C)CCOC(=O)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C13H16BrNO5/c1-13(2,19-3)7-8-20-12(16)9-5-4-6-10(11(9)14)15(17)18/h4-6H,7-8H2,1-3H3
InChIKeyVOOFIKHEDRXSOH-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.33
Rot. Bonds6

About (3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate

(3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate (PubChem CID 102979068) has the molecular formula C13H16BrNO5 and a molecular weight of 346.18 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate
PubChem CID102979068
Molecular FormulaC13H16BrNO5
Molecular Weight346.18 g/mol
Exact Mass345.02
IUPAC Name(3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate
SMILESCOC(C)(C)CCOC(=O)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C13H16BrNO5/c1-13(2,19-3)7-8-20-12(16)9-5-4-6-10(11(9)14)15(17)18/h4-6H,7-8H2,1-3H3
InChIKeyVOOFIKHEDRXSOH-UHFFFAOYSA-N
XLogP3.33
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.33
H-Bond Donors ≤ 50
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

(3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate
CID 102978965
(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate
CID 102978979
(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
CID 102978971
(3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate
CID 107167069
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
3-methoxypropyl 2-chloro-3-nitrobenzoate
CID 112580719
cyclopentyl 2-bromo-3-nitrobenzoate
CID 113367196
3-bromo-1-(2-bromo-3-nitrophenyl)propan-1-one
CID 134624463
[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795076
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 2564560
potassium 2-nitro-6-propoxycarbonylbenzoate
CID 139673957
2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 104759986

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate (CID 102979068) is (3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate is COC(C)(C)CCOC(=O)c1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of (3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate?
The InChIKey is VOOFIKHEDRXSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5/c1-13(2,19-3)7-8-20-12(16)9-5-4-6-10(11(9)14)15(17)18/h4-6H,7-8H2,1-3H3.
What are the key properties of (3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate?
(3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate has a molecular weight of 346.18 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 2-bromo-3-nitrobenzoate is sourced from PubChem (CID 102979068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).