2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate

C14H18FNO5 — CID 106450497

IUPAC2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate
SMILESCc1cc([N+](=O)[O-])cc(C(=O)OCCOCC(C)C)c1F
InChIInChI=1S/C14H18FNO5/c1-9(2)8-20-4-5-21-14(17)12-7-11(16(18)19)6-10(3)13(12)15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyBVFPODUSSYVUHY-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.87
Rot. Bonds7

About 2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate

2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate (PubChem CID 106450497) has the molecular formula C14H18FNO5 and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate
PubChem CID106450497
Molecular FormulaC14H18FNO5
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate
SMILESCc1cc([N+](=O)[O-])cc(C(=O)OCCOCC(C)C)c1F
InChIInChI=1S/C14H18FNO5/c1-9(2)8-20-4-5-21-14(17)12-7-11(16(18)19)6-10(3)13(12)15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyBVFPODUSSYVUHY-UHFFFAOYSA-N
XLogP2.87
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.87
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-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate
CID 103298260
2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide
CID 103297655
2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 103297123
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate
CID 107123632
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088
2-(2-methylpropoxy)ethyl 5-amino-2,3-dimethylbenzoate
CID 106448067
2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate
CID 106450544
2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide
CID 103297399
2-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-3-methyl-5-nitrobenzamide
CID 106182714

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate (CID 106450497) is 2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate is Cc1cc([N+](=O)[O-])cc(C(=O)OCCOCC(C)C)c1F.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate?
The InChIKey is BVFPODUSSYVUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO5/c1-9(2)8-20-4-5-21-14(17)12-7-11(16(18)19)6-10(3)13(12)15/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate?
2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate has a molecular weight of 299.30 g/mol, XLogP of 2.87, 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-fluoro-3-methyl-5-nitrobenzoate is sourced from PubChem (CID 106450497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).