5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid

C21H24N4O6 — CID 21033093

IUPAC5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid
SMILESCCN(CCOC(=O)CCCC(=O)O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H24N4O6/c1-2-24(14-15-31-21(28)5-3-4-20(26)27)18-10-6-16(7-11-18)22-23-17-8-12-19(13-9-17)25(29)30/h6-13H,2-5,14-15H2,1H3,(H,26,27)/b23-22+
InChIKeyFEZMKHKVCSXTJR-GHVJWSGMSA-N
MW428.45 g/mol
LogP4.63
Rot. Bonds12

About 5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid

5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid (PubChem CID 21033093) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is 5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid
PubChem CID21033093
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid
SMILESCCN(CCOC(=O)CCCC(=O)O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H24N4O6/c1-2-24(14-15-31-21(28)5-3-4-20(26)27)18-10-6-16(7-11-18)22-23-17-8-12-19(13-9-17)25(29)30/h6-13H,2-5,14-15H2,1H3,(H,26,27)/b23-22+
InChIKeyFEZMKHKVCSXTJR-GHVJWSGMSA-N
XLogP4.63
TPSA134.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-Nitrophenylazo)-N-(2-cyanoethyl)-N-(2-acetoxyethyl)aniline
CID 110106
Disperse Red 1 acrylate
CID 5066485
Disperse Red 1 methacrylate
CID 5044442
Ethanol, 2,2'-[[4-[2-(4-nitrophenyl)diazenyl]phenyl]imino]bis-, 1,1'-diacetate
CID 105341
4-[4-({4-Nitrophenyl}diazenyl)(methyl)anilino]butanoic acid
CID 4162554
Acetic acid 2-(ethyl[4-(4-nitro-phenylazo)-phenyl]-amino]-ethyl ester
CID 14474035
Propanenitrile, 3-[[4-[2-(4-nitrophenyl)diazenyl]phenyl][2-(1-oxopropoxy)ethyl]amino]-
CID 106142
Propanoic acid, 2-methyl-, 2-[(2-cyanoethyl)[4-[2-(4-nitrophenyl)diazenyl]phenyl]amino]ethyl ester
CID 173488
beta-Alanine, N-ethyl-N-[4-[2-(4-nitrophenyl)diazenyl]phenyl]-
CID 24848792
Acetic acid, cyano-, 2-[ethyl[4-[(4-nitrophenyl)azo]phenyl]amino]ethyl ester
CID 624978
4'-[[2-(Methacryloyloxy)-1-hydroxymethyl-ethyl]-methylamino]-4-nitroazobenzene
CID 129773630
2-[4-(4-Nitrophenyl)piperazin-1-yl]ethyl pentanoate
CID 138983165

Frequently Asked Questions

What is the IUPAC name of 5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid (CID 21033093) is 5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid is CCN(CCOC(=O)CCCC(=O)O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid?
The InChIKey is FEZMKHKVCSXTJR-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H24N4O6/c1-2-24(14-15-31-21(28)5-3-4-20(26)27)18-10-6-16(7-11-18)22-23-17-8-12-19(13-9-17)25(29)30/h6-13H,2-5,14-15H2,1H3,(H,26,27)/b23-22+.
What are the key properties of 5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid?
5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid has a molecular weight of 428.45 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 21033093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).