2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid

C21H22N6O6 — CID 88847691

IUPAC2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid
SMILESCOC(C)N(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C(=O)O)c(NC(C)=O)c1
InChIInChI=1S/C21H22N6O6/c1-13(28)23-20-12-15(26(10-4-9-22)14(2)33-3)5-8-19(20)25-24-18-7-6-16(27(31)32)11-17(18)21(29)30/h5-8,11-12,14H,4,10H2,1-3H3,(H,23,28)(H,29,30)/b25-24+
InChIKeyXSSIFIZBIFVVSZ-OCOZRVBESA-N
MW454.44 g/mol
LogP4.38
Rot. Bonds10

About 2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid

2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid (PubChem CID 88847691) has the molecular formula C21H22N6O6 and a molecular weight of 454.44 g/mol. Its IUPAC name is 2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid
PubChem CID88847691
Molecular FormulaC21H22N6O6
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC Name2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid
SMILESCOC(C)N(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C(=O)O)c(NC(C)=O)c1
InChIInChI=1S/C21H22N6O6/c1-13(28)23-20-12-15(26(10-4-9-22)14(2)33-3)5-8-19(20)25-24-18-7-6-16(27(31)32)11-17(18)21(29)30/h5-8,11-12,14H,4,10H2,1-3H3,(H,23,28)(H,29,30)/b25-24+
InChIKeyXSSIFIZBIFVVSZ-OCOZRVBESA-N
XLogP4.38
TPSA170.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide
CID 15476022
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate
CID 135772761
N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide
CID 12598914
3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 107190430
N-[5-[bis(prop-2-enyl)amino]-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 14512284
3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile
CID 104529614
2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate
CID 164991005
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
CID 88695791
3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid
CID 90954472
dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate
CID 71558290
[1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate
CID 102503923

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid (CID 88847691) is 2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid is COC(C)N(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C(=O)O)c(NC(C)=O)c1.
What is the InChIKey of 2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid?
The InChIKey is XSSIFIZBIFVVSZ-OCOZRVBESA-N. The full InChI is InChI=1S/C21H22N6O6/c1-13(28)23-20-12-15(26(10-4-9-22)14(2)33-3)5-8-19(20)25-24-18-7-6-16(27(31)32)11-17(18)21(29)30/h5-8,11-12,14H,4,10H2,1-3H3,(H,23,28)(H,29,30)/b25-24+.
What are the key properties of 2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid?
2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid has a molecular weight of 454.44 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid is sourced from PubChem (CID 88847691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).