2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate

C13H15F2NO5 — CID 107123632

IUPAC2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate
SMILESCC(C)COCCOC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H15F2NO5/c1-8(2)7-20-5-6-21-13(17)11-9(14)3-4-10(12(11)15)16(18)19/h3-4,8H,5-7H2,1-2H3
InChIKeyFOKVBRFYAOFNGA-UHFFFAOYSA-N
MW303.26 g/mol
LogP2.70
Rot. Bonds7

About 2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate

2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate (PubChem CID 107123632) has the molecular formula C13H15F2NO5 and a molecular weight of 303.26 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate
PubChem CID107123632
Molecular FormulaC13H15F2NO5
Molecular Weight303.26 g/mol
Exact Mass303.09
IUPAC Name2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate
SMILESCC(C)COCCOC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H15F2NO5/c1-8(2)7-20-5-6-21-13(17)11-9(14)3-4-10(12(11)15)16(18)19/h3-4,8H,5-7H2,1-2H3
InChIKeyFOKVBRFYAOFNGA-UHFFFAOYSA-N
XLogP2.70
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate
CID 106450497
2,6-difluoro-3-nitrobenzamide
CID 2780101
ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate
CID 162127312
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786
1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene
CID 125116639
2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104582048
2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate
CID 106450528
2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide
CID 103740622
4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
CID 106459961
2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate
CID 106450544
N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 113426443
3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 79773538

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate (CID 107123632) is 2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate is CC(C)COCCOC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate?
The InChIKey is FOKVBRFYAOFNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO5/c1-8(2)7-20-5-6-21-13(17)11-9(14)3-4-10(12(11)15)16(18)19/h3-4,8H,5-7H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate?
2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate has a molecular weight of 303.26 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate is sourced from PubChem (CID 107123632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).