ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide

C21H30N4O4 — CID 90704054

IUPACethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide
SMILESCC.CC.CC(=O)C(/N=N/c1ccccc1)C(=O)Nc1ccccc1.C[N+](=O)[O-]
InChIInChI=1S/C16H15N3O2.2C2H6.CH3NO2/c1-12(20)15(19-18-14-10-6-3-7-11-14)16(21)17-13-8-4-2-5-9-13;2*1-2;1-2(3)4/h2-11,15H,1H3,(H,17,21);2*1-2H3;1H3/b19-18+;;;
InChIKeyOLQQKKKBDCTLDR-HRBIVCMLSA-N
MW402.50 g/mol
LogP5.31
Rot. Bonds5

About ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide

ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide (PubChem CID 90704054) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide.

Molecular Properties

Compound Nameethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide
PubChem CID90704054
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Nameethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide
SMILESCC.CC.CC(=O)C(/N=N/c1ccccc1)C(=O)Nc1ccccc1.C[N+](=O)[O-]
InChIInChI=1S/C16H15N3O2.2C2H6.CH3NO2/c1-12(20)15(19-18-14-10-6-3-7-11-14)16(21)17-13-8-4-2-5-9-13;2*1-2;1-2(3)4/h2-11,15H,1H3,(H,17,21);2*1-2H3;1H3/b19-18+;;;
InChIKeyOLQQKKKBDCTLDR-HRBIVCMLSA-N
XLogP5.31
TPSA114.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.31
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'}

Analyze ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid
CID 87187557
(2R)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047866
(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047865
5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 56842487
2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-phenylbutanamide;ethane
CID 123842474
(2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide
CID 99120067
N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71372963
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
(2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide
CID 98517907
2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione
CID 13196027
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
N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328738

Frequently Asked Questions

What is the IUPAC name of ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide?
The IUPAC name of ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide (CID 90704054) is ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide.
What is the SMILES notation for ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide?
The canonical SMILES for ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide is CC.CC.CC(=O)C(/N=N/c1ccccc1)C(=O)Nc1ccccc1.C[N+](=O)[O-].
What is the InChIKey of ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide?
The InChIKey is OLQQKKKBDCTLDR-HRBIVCMLSA-N. The full InChI is InChI=1S/C16H15N3O2.2C2H6.CH3NO2/c1-12(20)15(19-18-14-10-6-3-7-11-14)16(21)17-13-8-4-2-5-9-13;2*1-2;1-2(3)4/h2-11,15H,1H3,(H,17,21);2*1-2H3;1H3/b19-18+;;;.
What are the key properties of ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide?
ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide has a molecular weight of 402.50 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide is sourced from PubChem (CID 90704054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).