3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide

C11H13FN2O4 — CID 82724797

IUPAC3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide
SMILESCC(C)(C)ONC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H13FN2O4/c1-11(2,3)18-13-10(15)7-4-5-9(14(16)17)8(12)6-7/h4-6H,1-3H3,(H,13,15)
InChIKeyGZMFIMCSCNJXEF-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.19
Rot. Bonds3

About 3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide

3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide (PubChem CID 82724797) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide
PubChem CID82724797
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide
SMILESCC(C)(C)ONC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H13FN2O4/c1-11(2,3)18-13-10(15)7-4-5-9(14(16)17)8(12)6-7/h4-6H,1-3H3,(H,13,15)
InChIKeyGZMFIMCSCNJXEF-UHFFFAOYSA-N
XLogP2.19
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide
CID 113235175
ethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate
CID 62680737
N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
CID 65038833
3-fluoro-4-nitrobenzamide
CID 11423967
N-(2,3-dihydroxy-2-methylpropyl)-3-fluoro-4-nitrobenzamide
CID 66168183
3-fluoro-4-nitrobenzamide;urea
CID 162262537
2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate
CID 86713124
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
3-fluoro-4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 62681450
N-(3,4-dimethylphenyl)-3-fluoro-4-nitrobenzamide
CID 62682340
3-fluoro-N-[(3-methylphenyl)methyl]-4-nitrobenzamide
CID 62681809
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide?
The IUPAC name of 3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide (CID 82724797) is 3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide is CC(C)(C)ONC(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide?
The InChIKey is GZMFIMCSCNJXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-11(2,3)18-13-10(15)7-4-5-9(14(16)17)8(12)6-7/h4-6H,1-3H3,(H,13,15).
What are the key properties of 3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide?
3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide has a molecular weight of 256.23 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide is sourced from PubChem (CID 82724797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).