3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid

C19H19Br2N5O5 — CID 90954472

IUPAC3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2Br)c(NC(C)=O)c1
InChIInChI=1S/C19H19Br2N5O5/c1-3-25(7-6-18(28)29)12-4-5-16(17(10-12)22-11(2)27)23-24-19-14(20)8-13(26(30)31)9-15(19)21/h4-5,8-10H,3,6-7H2,1-2H3,(H,22,27)(H,28,29)/b24-23+
InChIKeyANXQTLHQLBAIED-WCWDXBQESA-N
MW557.20 g/mol
LogP5.79
Rot. Bonds9

About 3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid

3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid (PubChem CID 90954472) has the molecular formula C19H19Br2N5O5 and a molecular weight of 557.20 g/mol. Its IUPAC name is 3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid.

Molecular Properties

Compound Name3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid
PubChem CID90954472
Molecular FormulaC19H19Br2N5O5
Molecular Weight557.20 g/mol
Exact Mass554.98
IUPAC Name3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2Br)c(NC(C)=O)c1
InChIInChI=1S/C19H19Br2N5O5/c1-3-25(7-6-18(28)29)12-4-5-16(17(10-12)22-11(2)27)23-24-19-14(20)8-13(26(30)31)9-15(19)21/h4-5,8-10H,3,6-7H2,1-2H3,(H,22,27)(H,28,29)/b24-23+
InChIKeyANXQTLHQLBAIED-WCWDXBQESA-N
XLogP5.79
TPSA137.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.20
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 164979565
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
CID 88695791
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
CID 59434988
methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate
CID 21413081
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-ethyl-2-methoxyanilino]propanoate
CID 155699071
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[4-(1,3-dioxoisoindol-2-yl)butyl-ethylamino]phenyl]acetamide;2-[3-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N,3-dimethylanilino]propyl]isoindole-1,3-dione;N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide;3-bromo-2-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-methylphenyl]diazenyl]-5-nitrobenzonitrile
CID 160861777
2-[4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]ethanol
CID 141406177
N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
CID 59434930
N-[5-[bis(prop-2-enyl)amino]-2-[(2-cyano-4,6-dinitrophenyl)diazenyl]phenyl]acetamide
CID 101054953
N-[5-[bis(prop-2-enyl)amino]-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 14512284
N-[5-(diethylamino)-2-[(2,4-dinitro-5-propoxyphenyl)diazenyl]phenyl]acetamide
CID 10994155

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid?
The IUPAC name of 3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid (CID 90954472) is 3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid.
What is the SMILES notation for 3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid?
The canonical SMILES for 3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid is CCN(CCC(=O)O)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2Br)c(NC(C)=O)c1.
What is the InChIKey of 3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid?
The InChIKey is ANXQTLHQLBAIED-WCWDXBQESA-N. The full InChI is InChI=1S/C19H19Br2N5O5/c1-3-25(7-6-18(28)29)12-4-5-16(17(10-12)22-11(2)27)23-24-19-14(20)8-13(26(30)31)9-15(19)21/h4-5,8-10H,3,6-7H2,1-2H3,(H,22,27)(H,28,29)/b24-23+.
What are the key properties of 3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid?
3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid has a molecular weight of 557.20 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid is sourced from PubChem (CID 90954472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).