N-(4-bromo-2-nitrophenyl)-3-oxobutanamide

C10H9BrN2O4 — CID 4136951

IUPACN-(4-bromo-2-nitrophenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrN2O4/c1-6(14)4-10(15)12-8-3-2-7(11)5-9(8)13(16)17/h2-3,5H,4H2,1H3,(H,12,15)
InChIKeyNXCCIENLXBSVLU-UHFFFAOYSA-N
MW301.10 g/mol
LogP2.27
Rot. Bonds4

About N-(4-bromo-2-nitrophenyl)-3-oxobutanamide

N-(4-bromo-2-nitrophenyl)-3-oxobutanamide (PubChem CID 4136951) has the molecular formula C10H9BrN2O4 and a molecular weight of 301.10 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-3-oxobutanamide
PubChem CID4136951
Molecular FormulaC10H9BrN2O4
Molecular Weight301.10 g/mol
Exact Mass299.97
IUPAC NameN-(4-bromo-2-nitrophenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrN2O4/c1-6(14)4-10(15)12-8-3-2-7(11)5-9(8)13(16)17/h2-3,5H,4H2,1H3,(H,12,15)
InChIKeyNXCCIENLXBSVLU-UHFFFAOYSA-N
XLogP2.27
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.10
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium
CID 7479180
N-(4-bromo-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604592
(4-bromo-2-nitrophenyl)urea
CID 54074030
2-(4-aminophenyl)-N-(4-bromo-2-nitrophenyl)acetamide
CID 43711570
2-anilino-N-(4-bromo-2-nitrophenyl)acetamide
CID 60860936
2-amino-N-(4-bromo-2-nitrophenyl)propanamide
CID 43711578
N-(4-bromo-2-nitrophenyl)-3-chloro-2-methylpropanamide
CID 55110433
2-(3-aminophenyl)-N-(4-bromo-2-nitrophenyl)acetamide
CID 65350055
N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 2959932
N-(4-bromo-2-nitrophenyl)-2,2-difluoroacetamide
CID 58381574
(2R)-N-(4-bromo-2-nitrophenyl)-2-methoxypropanamide
CID 177353774
N-(4-bromo-2-nitrophenyl)-2-morpholin-4-ylacetamide
CID 2960367

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-3-oxobutanamide?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-3-oxobutanamide (CID 4136951) is N-(4-bromo-2-nitrophenyl)-3-oxobutanamide.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-3-oxobutanamide?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-3-oxobutanamide?
The InChIKey is NXCCIENLXBSVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O4/c1-6(14)4-10(15)12-8-3-2-7(11)5-9(8)13(16)17/h2-3,5H,4H2,1H3,(H,12,15).
What are the key properties of N-(4-bromo-2-nitrophenyl)-3-oxobutanamide?
N-(4-bromo-2-nitrophenyl)-3-oxobutanamide has a molecular weight of 301.10 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitrophenyl)-3-oxobutanamide is sourced from PubChem (CID 4136951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).