2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate

C21H22N4O4 — CID 19702674

IUPAC2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
SMILESC=CCN(CCOC(=O)C(=C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H22N4O4/c1-4-13-24(14-15-29-21(26)16(2)3)19-9-5-17(6-10-19)22-23-18-7-11-20(12-8-18)25(27)28/h4-12H,1-2,13-15H2,3H3/b23-22+
InChIKeyJCIQDGDZOWOZBG-GHVJWSGMSA-N
MW394.43 g/mol
LogP5.12
Rot. Bonds10

About 2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate

2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate (PubChem CID 19702674) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
PubChem CID19702674
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
SMILESC=CCN(CCOC(=O)C(=C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H22N4O4/c1-4-13-24(14-15-29-21(26)16(2)3)19-9-5-17(6-10-19)22-23-18-7-11-20(12-8-18)25(27)28/h4-12H,1-2,13-15H2,3H3/b23-22+
InChIKeyJCIQDGDZOWOZBG-GHVJWSGMSA-N
XLogP5.12
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethanol
CID 19702708
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 158565238
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2-prop-2-enoxyethyl)aniline
CID 102365331
2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 101222672
2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one
CID 19879914
2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 102472654
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928
6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate
CID 19836361
2-[N-methyl-4-(pyridin-4-yldiazenyl)anilino]ethyl 2-methylprop-2-enoate
CID 101258494
2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate
CID 14178295
3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate
CID 158362303
2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
CID 122674496

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate (CID 19702674) is 2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate is C=CCN(CCOC(=O)C(=C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate?
The InChIKey is JCIQDGDZOWOZBG-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-13-24(14-15-29-21(26)16(2)3)19-9-5-17(6-10-19)22-23-18-7-11-20(12-8-18)25(27)28/h4-12H,1-2,13-15H2,3H3/b23-22+.
What are the key properties of 2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate?
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate has a molecular weight of 394.43 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 19702674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).