(E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide

C17H16N4O4 — CID 139063434

IUPAC(E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide
SMILESC/C(O)=C(\N=N\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C
InChIInChI=1S/C17H16N4O4/c1-11-5-3-4-6-15(11)18-17(23)16(12(2)22)20-19-13-7-9-14(10-8-13)21(24)25/h3-10,22H,1-2H3,(H,18,23)/b16-12+,20-19+
InChIKeyYRDSCSYWEMVWPF-ZIWPDZPSSA-N
MW340.34 g/mol
LogP4.42
Rot. Bonds5

About (E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide

(E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide (PubChem CID 139063434) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is (E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide
PubChem CID139063434
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name(E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide
SMILESC/C(O)=C(\N=N\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C
InChIInChI=1S/C17H16N4O4/c1-11-5-3-4-6-15(11)18-17(23)16(12(2)22)20-19-13-7-9-14(10-8-13)21(24)25/h3-10,22H,1-2H3,(H,18,23)/b16-12+,20-19+
InChIKeyYRDSCSYWEMVWPF-ZIWPDZPSSA-N
XLogP4.42
TPSA117.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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'}

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Related Compounds

3-hydroxy-2-[(4-hydroxyphenyl)diazenyl]-N-phenylbut-2-enamide
CID 157218994
(E)-3-hydroxy-2-phenyldiazenyl-N-(2-phenylmethoxyphenyl)but-2-enamide
CID 178130112
(Z)-3-hydroxy-2-[(2-hydroxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 135941732
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
(4-nitrophenyl)-phenyldiazene
CID 17222
(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 166639984
N-(2-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2787243
N,N'-bis(2-methylphenyl)-4-nitrobenzenecarboximidamide
CID 4779414
hydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate
CID 158434159
2-methyl-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 45097641
N-(2-methylphenyl)-2-oxopropanamide
CID 82125210
1-anilino-3-(4-nitrophenyl)iminothiourea
CID 4533380

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide?
The IUPAC name of (E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide (CID 139063434) is (E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide.
What is the SMILES notation for (E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide?
The canonical SMILES for (E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide is C/C(O)=C(\N=N\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C.
What is the InChIKey of (E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide?
The InChIKey is YRDSCSYWEMVWPF-ZIWPDZPSSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-11-5-3-4-6-15(11)18-17(23)16(12(2)22)20-19-13-7-9-14(10-8-13)21(24)25/h3-10,22H,1-2H3,(H,18,23)/b16-12+,20-19+.
What are the key properties of (E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide?
(E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide has a molecular weight of 340.34 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide is sourced from PubChem (CID 139063434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).