2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide

C19H20N4O3 — CID 58518783

IUPAC2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide
SMILESCC(C)=C(/N=N/c1cc([N+](=O)[O-])cc(C)c1C)C(=O)Nc1ccccc1
InChIInChI=1S/C19H20N4O3/c1-12(2)18(19(24)20-15-8-6-5-7-9-15)22-21-17-11-16(23(25)26)10-13(3)14(17)4/h5-11H,1-4H3,(H,20,24)/b22-21+
InChIKeyYEBMGCPOIGQNBZ-QURGRASLSA-N
MW352.39 g/mol
LogP5.23
Rot. Bonds5

About 2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide

2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide (PubChem CID 58518783) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide.

Molecular Properties

Compound Name2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide
PubChem CID58518783
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide
SMILESCC(C)=C(/N=N/c1cc([N+](=O)[O-])cc(C)c1C)C(=O)Nc1ccccc1
InChIInChI=1S/C19H20N4O3/c1-12(2)18(19(24)20-15-8-6-5-7-9-15)22-21-17-11-16(23(25)26)10-13(3)14(17)4/h5-11H,1-4H3,(H,20,24)/b22-21+
InChIKeyYEBMGCPOIGQNBZ-QURGRASLSA-N
XLogP5.23
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.39
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(Z)-3-hydroxy-2-[(2-hydroxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 135941732
(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 166639984
bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron
CID 135990919
disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate
CID 136595430
[(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate
CID 89092881
(E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide
CID 139063434
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
3-hydroxy-3-(4-nitrophenyl)-2-nitroso-N-phenylprop-2-enamide
CID 135510390
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
sodium;2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;chromium(3+)
CID 135850922
3-hydroxy-2-[(4-hydroxyphenyl)diazenyl]-N-phenylbut-2-enamide
CID 157218994
4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate
CID 152777341

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide?
The IUPAC name of 2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide (CID 58518783) is 2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide.
What is the SMILES notation for 2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide?
The canonical SMILES for 2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide is CC(C)=C(/N=N/c1cc([N+](=O)[O-])cc(C)c1C)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide?
The InChIKey is YEBMGCPOIGQNBZ-QURGRASLSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-12(2)18(19(24)20-15-8-6-5-7-9-15)22-21-17-11-16(23(25)26)10-13(3)14(17)4/h5-11H,1-4H3,(H,20,24)/b22-21+.
What are the key properties of 2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide?
2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide has a molecular weight of 352.39 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide is sourced from PubChem (CID 58518783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).