(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide

C16H14N4O4 — CID 98047865

IUPAC(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
SMILESCC(=O)[C@H](/N=N/c1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1
InChIInChI=1S/C16H14N4O4/c1-11(21)15(16(22)17-12-7-3-2-4-8-12)19-18-13-9-5-6-10-14(13)20(23)24/h2-10,15H,1H3,(H,17,22)/b19-18+/t15-/m0/s1
InChIKeyFCUWHABSNJYYDW-MJWGMMHASA-N
MW326.31 g/mol
LogP3.27
Rot. Bonds6

About (2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide

(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide (PubChem CID 98047865) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is (2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
PubChem CID98047865
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
SMILESCC(=O)[C@H](/N=N/c1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1
InChIInChI=1S/C16H14N4O4/c1-11(21)15(16(22)17-12-7-3-2-4-8-12)19-18-13-9-5-6-10-14(13)20(23)24/h2-10,15H,1H3,(H,17,22)/b19-18+/t15-/m0/s1
InChIKeyFCUWHABSNJYYDW-MJWGMMHASA-N
XLogP3.27
TPSA114.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

(2R)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047866
ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide
CID 90704054
strontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate
CID 170846363
2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-phenylbutanamide;ethane
CID 123842474
(2S)-2-[(4-chloro-2-nitrophenyl)diazenyl]-N-(4-ethoxyphenyl)-3-oxobutanamide
CID 98047869
4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid
CID 87187557
4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
CID 21115874
N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 57349604
N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71372963
4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide
CID 101374336
4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 21327641
N-(4-acetamidophenyl)-2-(2-nitrophenoxy)propanamide
CID 4810380

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide?
The IUPAC name of (2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide (CID 98047865) is (2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide.
What is the SMILES notation for (2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide?
The canonical SMILES for (2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide is CC(=O)[C@H](/N=N/c1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide?
The InChIKey is FCUWHABSNJYYDW-MJWGMMHASA-N. The full InChI is InChI=1S/C16H14N4O4/c1-11(21)15(16(22)17-12-7-3-2-4-8-12)19-18-13-9-5-6-10-14(13)20(23)24/h2-10,15H,1H3,(H,17,22)/b19-18+/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide?
(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide has a molecular weight of 326.31 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 98047865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).