2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate

C13H14FNO5 — CID 174851123

IUPAC2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate
SMILESCC(C)C(C)C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H14FNO5/c1-7(2)8(3)12(16)20-13(17)10-5-4-9(15(18)19)6-11(10)14/h4-8H,1-3H3
InChIKeyGCYQCNCOSQDXJU-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.71
Rot. Bonds4

About 2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate

2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate (PubChem CID 174851123) has the molecular formula C13H14FNO5 and a molecular weight of 283.25 g/mol. Its IUPAC name is 2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Name2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate
PubChem CID174851123
Molecular FormulaC13H14FNO5
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate
SMILESCC(C)C(C)C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H14FNO5/c1-7(2)8(3)12(16)20-13(17)10-5-4-9(15(18)19)6-11(10)14/h4-8H,1-3H3
InChIKeyGCYQCNCOSQDXJU-UHFFFAOYSA-N
XLogP2.71
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 65191293
2-fluoro-4-nitrobenzoyl chloride
CID 10420435
2-fluoro-N'-methyl-4-nitrobenzenecarboximidamide
CID 142761632
methyl 2-(2-fluoro-5-nitrophenyl)propanoate
CID 151047481
N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 114316186
2-fluoro-4-nitro-N-oxobenzamide
CID 89146767
2-(2-fluoro-4-nitrophenoxy)propanamide
CID 61034848
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate
CID 61062540
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 81485966
(2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine
CID 174519369
3-(2-fluoro-4-nitrophenyl)-3-oxopropanoic acid
CID 67768369

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate?
The IUPAC name of 2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate (CID 174851123) is 2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate.
What is the SMILES notation for 2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate?
The canonical SMILES for 2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate is CC(C)C(C)C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate?
The InChIKey is GCYQCNCOSQDXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO5/c1-7(2)8(3)12(16)20-13(17)10-5-4-9(15(18)19)6-11(10)14/h4-8H,1-3H3.
What are the key properties of 2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate?
2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate has a molecular weight of 283.25 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 174851123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).