N-(3-amino-4-nitrophenyl)-3-oxobutanamide

C10H11N3O4 — CID 58722529

IUPACN-(3-amino-4-nitrophenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C10H11N3O4/c1-6(14)4-10(15)12-7-2-3-9(13(16)17)8(11)5-7/h2-3,5H,4,11H2,1H3,(H,12,15)
InChIKeyCWLJAQKIPQPDFB-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.09
Rot. Bonds4

About N-(3-amino-4-nitrophenyl)-3-oxobutanamide

N-(3-amino-4-nitrophenyl)-3-oxobutanamide (PubChem CID 58722529) has the molecular formula C10H11N3O4 and a molecular weight of 237.22 g/mol. Its IUPAC name is N-(3-amino-4-nitrophenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(3-amino-4-nitrophenyl)-3-oxobutanamide
PubChem CID58722529
Molecular FormulaC10H11N3O4
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC NameN-(3-amino-4-nitrophenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C10H11N3O4/c1-6(14)4-10(15)12-7-2-3-9(13(16)17)8(11)5-7/h2-3,5H,4,11H2,1H3,(H,12,15)
InChIKeyCWLJAQKIPQPDFB-UHFFFAOYSA-N
XLogP1.09
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(3-amino-4-nitrophenyl)benzamide
CID 3685591
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide
CID 88796241
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
3-amino-N-(3,4-dichlorophenyl)-4-nitrobenzamide
CID 62680652
3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea
CID 106749520
2-(3-amino-4-nitroanilino)-N-cyclopropylacetamide
CID 106749007
N-(4-amino-3-nitrophenyl)hexadecanamide
CID 71443748
1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol
CID 106749390
3-amino-N-(4-fluorophenyl)-4-nitrobenzamide
CID 62681564
3-amino-4-nitro-N-pyridin-4-ylbenzamide
CID 62681915
N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide
CID 75446808

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-nitrophenyl)-3-oxobutanamide?
The IUPAC name of N-(3-amino-4-nitrophenyl)-3-oxobutanamide (CID 58722529) is N-(3-amino-4-nitrophenyl)-3-oxobutanamide.
What is the SMILES notation for N-(3-amino-4-nitrophenyl)-3-oxobutanamide?
The canonical SMILES for N-(3-amino-4-nitrophenyl)-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of N-(3-amino-4-nitrophenyl)-3-oxobutanamide?
The InChIKey is CWLJAQKIPQPDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c1-6(14)4-10(15)12-7-2-3-9(13(16)17)8(11)5-7/h2-3,5H,4,11H2,1H3,(H,12,15).
What are the key properties of N-(3-amino-4-nitrophenyl)-3-oxobutanamide?
N-(3-amino-4-nitrophenyl)-3-oxobutanamide has a molecular weight of 237.22 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-nitrophenyl)-3-oxobutanamide is sourced from PubChem (CID 58722529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).