2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol

C20H24BrN5O6 — CID 88787908

IUPAC2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol
SMILESCCCCN(CCO)c1cc(C)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C20H24BrN5O6/c1-4-5-6-24(7-8-27)14-9-13(2)19(18(12-14)32-3)22-23-20-16(21)10-15(25(28)29)11-17(20)26(30)31/h9-12,27H,4-8H2,1-3H3/b23-22+
InChIKeyMCRXLHBMKOQKIZ-GHVJWSGMSA-N
MW510.35 g/mol
LogP5.60
Rot. Bonds11

About 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol

2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol (PubChem CID 88787908) has the molecular formula C20H24BrN5O6 and a molecular weight of 510.35 g/mol. Its IUPAC name is 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol.

Molecular Properties

Compound Name2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol
PubChem CID88787908
Molecular FormulaC20H24BrN5O6
Molecular Weight510.35 g/mol
Exact Mass509.09
IUPAC Name2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol
SMILESCCCCN(CCO)c1cc(C)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C20H24BrN5O6/c1-4-5-6-24(7-8-27)14-9-13(2)19(18(12-14)32-3)22-23-20-16(21)10-15(25(28)29)11-17(20)26(30)31/h9-12,27H,4-8H2,1-3H3/b23-22+
InChIKeyMCRXLHBMKOQKIZ-GHVJWSGMSA-N
XLogP5.60
TPSA143.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.35
LogP ≤ 55.60
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol?
The IUPAC name of 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol (CID 88787908) is 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol.
What is the SMILES notation for 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol?
The canonical SMILES for 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol is CCCCN(CCO)c1cc(C)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol?
The InChIKey is MCRXLHBMKOQKIZ-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H24BrN5O6/c1-4-5-6-24(7-8-27)14-9-13(2)19(18(12-14)32-3)22-23-20-16(21)10-15(25(28)29)11-17(20)26(30)31/h9-12,27H,4-8H2,1-3H3/b23-22+.
What are the key properties of 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol?
2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol has a molecular weight of 510.35 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol is sourced from PubChem (CID 88787908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).