2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one

C19H20N4O3 — CID 19879914

IUPAC2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one
SMILESC=C(C)C(=O)CCN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N4O3/c1-14(2)19(24)12-13-22(3)17-8-4-15(5-9-17)20-21-16-6-10-18(11-7-16)23(25)26/h4-11H,1,12-13H2,2-3H3/b21-20+
InChIKeyRHNKLDDVEMQNRE-QZQOTICOSA-N
MW352.39 g/mol
LogP4.98
Rot. Bonds8

About 2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one

2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one (PubChem CID 19879914) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one.

Molecular Properties

Compound Name2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one
PubChem CID19879914
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one
SMILESC=C(C)C(=O)CCN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N4O3/c1-14(2)19(24)12-13-22(3)17-8-4-15(5-9-17)20-21-16-6-10-18(11-7-16)23(25)26/h4-11H,1,12-13H2,2-3H3/b21-20+
InChIKeyRHNKLDDVEMQNRE-QZQOTICOSA-N
XLogP4.98
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928
2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate
CID 134516826
5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid
CID 18927821
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid
CID 59611981
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
CID 19702674
methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline
CID 161177760
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate
CID 54010874
6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate
CID 19836361
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethanol
CID 19702708

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one?
The IUPAC name of 2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one (CID 19879914) is 2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one.
What is the SMILES notation for 2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one?
The canonical SMILES for 2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one is C=C(C)C(=O)CCN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one?
The InChIKey is RHNKLDDVEMQNRE-QZQOTICOSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-14(2)19(24)12-13-22(3)17-8-4-15(5-9-17)20-21-16-6-10-18(11-7-16)23(25)26/h4-11H,1,12-13H2,2-3H3/b21-20+.
What are the key properties of 2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one?
2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one has a molecular weight of 352.39 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one is sourced from PubChem (CID 19879914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).