2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid

C22H25N5O8 — CID 159643523

IUPAC2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2O)c(C)c1.N=C=O
InChIInChI=1S/C21H24N4O7.CHNO/c1-14-12-17(24(8-10-31-15(2)26)9-11-32-16(3)27)4-6-19(14)22-23-20-7-5-18(25(29)30)13-21(20)28;2-1-3/h4-7,12-13,28H,8-11H2,1-3H3;2H/b23-22+;
InChIKeyMQQYBIQSNRNIRI-PGCQSHBKSA-N
MW487.47 g/mol
LogP3.86
Rot. Bonds10

About 2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid

2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid (PubChem CID 159643523) has the molecular formula C22H25N5O8 and a molecular weight of 487.47 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid.

Molecular Properties

Compound Name2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid
PubChem CID159643523
Molecular FormulaC22H25N5O8
Molecular Weight487.47 g/mol
Exact Mass487.17
IUPAC Name2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2O)c(C)c1.N=C=O
InChIInChI=1S/C21H24N4O7.CHNO/c1-14-12-17(24(8-10-31-15(2)26)9-11-32-16(3)27)4-6-19(14)22-23-20-7-5-18(25(29)30)13-21(20)28;2-1-3/h4-7,12-13,28H,8-11H2,1-3H3;2H/b23-22+;
InChIKeyMQQYBIQSNRNIRI-PGCQSHBKSA-N
XLogP3.86
TPSA184.85 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate
CID 135772761
2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate
CID 89467896
bis(5-(diethylamino)-2-[(2-hydroxy-4-nitrophenyl)diazenyl]phenol);vanadium
CID 171731418
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840
5-(diethylamino)-2-[(2-hydroxy-5-nitrophenyl)diazenyl]phenol
CID 135608350
2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol
CID 165108289
2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate
CID 165365411
2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate
CID 58535875
5-(dihexylamino)-2-[(2-methoxy-4-nitrophenyl)diazenyl]phenol
CID 163433155
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate
CID 137229331
2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate
CID 14178295

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid?
The IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid (CID 159643523) is 2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid.
What is the SMILES notation for 2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid?
The canonical SMILES for 2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid is CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2O)c(C)c1.N=C=O.
What is the InChIKey of 2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid?
The InChIKey is MQQYBIQSNRNIRI-PGCQSHBKSA-N. The full InChI is InChI=1S/C21H24N4O7.CHNO/c1-14-12-17(24(8-10-31-15(2)26)9-11-32-16(3)27)4-6-19(14)22-23-20-7-5-18(25(29)30)13-21(20)28;2-1-3/h4-7,12-13,28H,8-11H2,1-3H3;2H/b23-22+;.
What are the key properties of 2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid?
2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid has a molecular weight of 487.47 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid is sourced from PubChem (CID 159643523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).