3-nitro-4-(3-oxobutan-2-yloxy)benzamide

C11H12N2O5 — CID 62034378

IUPAC3-nitro-4-(3-oxobutan-2-yloxy)benzamide
SMILESCC(=O)C(C)Oc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-6(14)7(2)18-10-4-3-8(11(12)15)5-9(10)13(16)17/h3-5,7H,1-2H3,(H2,12,15)
InChIKeyOPOXXWHVWSEZAT-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.05
Rot. Bonds5

About 3-nitro-4-(3-oxobutan-2-yloxy)benzamide

3-nitro-4-(3-oxobutan-2-yloxy)benzamide (PubChem CID 62034378) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-nitro-4-(3-oxobutan-2-yloxy)benzamide.

Molecular Properties

Compound Name3-nitro-4-(3-oxobutan-2-yloxy)benzamide
PubChem CID62034378
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name3-nitro-4-(3-oxobutan-2-yloxy)benzamide
SMILESCC(=O)C(C)Oc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-6(14)7(2)18-10-4-3-8(11(12)15)5-9(10)13(16)17/h3-5,7H,1-2H3,(H2,12,15)
InChIKeyOPOXXWHVWSEZAT-UHFFFAOYSA-N
XLogP1.05
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.05
H-Bond Donors ≤ 51
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

4-(2-amino-2-methylpropoxy)-3-nitrobenzamide
CID 64537194
4-(2,2-diethoxyethoxy)-3-nitrobenzamide
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CID 43216805
3-nitro-4-propan-2-yloxybenzoyl chloride
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3-(5-methyl-2-nitrophenoxy)butan-2-one
CID 60652373
4-(3-cyanopropoxy)-3-nitrobenzamide
CID 56636940
2-(4-formyl-2-nitrophenoxy)propanamide
CID 43082661
4-(4-carbamoyl-2-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 77101030
2-(4-cyano-2-nitrophenoxy)propanamide
CID 47449451
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone
CID 118247634
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(3-oxobutan-2-yloxy)benzamide?
The IUPAC name of 3-nitro-4-(3-oxobutan-2-yloxy)benzamide (CID 62034378) is 3-nitro-4-(3-oxobutan-2-yloxy)benzamide.
What is the SMILES notation for 3-nitro-4-(3-oxobutan-2-yloxy)benzamide?
The canonical SMILES for 3-nitro-4-(3-oxobutan-2-yloxy)benzamide is CC(=O)C(C)Oc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(3-oxobutan-2-yloxy)benzamide?
The InChIKey is OPOXXWHVWSEZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-6(14)7(2)18-10-4-3-8(11(12)15)5-9(10)13(16)17/h3-5,7H,1-2H3,(H2,12,15).
What are the key properties of 3-nitro-4-(3-oxobutan-2-yloxy)benzamide?
3-nitro-4-(3-oxobutan-2-yloxy)benzamide has a molecular weight of 252.23 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(3-oxobutan-2-yloxy)benzamide is sourced from PubChem (CID 62034378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).