2-(4-bromo-2-cyanophenoxy)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide

C16H12BrN3O4 — CID 135615239

IUPAC2-(4-bromo-2-cyanophenoxy)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESN#Cc1cc(Br)ccc1OCC(=O)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C16H12BrN3O4/c17-12-2-4-15(11(6-12)7-18)24-9-16(23)20-19-8-10-1-3-13(21)14(22)5-10/h1-6,8,21-22H,9H2,(H,20,23)/b19-8+
InChIKeyFLAXVYNLKHBXNH-UFWORHAWSA-N
MW390.19 g/mol
LogP2.26
Rot. Bonds5

About 2-(4-bromo-2-cyanophenoxy)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide

2-(4-bromo-2-cyanophenoxy)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide (PubChem CID 135615239) has the molecular formula C16H12BrN3O4 and a molecular weight of 390.19 g/mol. Its IUPAC name is 2-(4-bromo-2-cyanophenoxy)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-cyanophenoxy)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
PubChem CID135615239
Molecular FormulaC16H12BrN3O4
Molecular Weight390.19 g/mol
Exact Mass389.00
IUPAC Name2-(4-bromo-2-cyanophenoxy)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESN#Cc1cc(Br)ccc1OCC(=O)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C16H12BrN3O4/c17-12-2-4-15(11(6-12)7-18)24-9-16(23)20-19-8-10-1-3-13(21)14(22)5-10/h1-6,8,21-22H,9H2,(H,20,23)/b19-8+
InChIKeyFLAXVYNLKHBXNH-UFWORHAWSA-N
XLogP2.26
TPSA114.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenoxy)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136749235
2-(4-bromo-2-cyanophenoxy)-N-[(E)-1H-indol-4-ylmethylideneamino]acetamide
CID 90003929
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
CID 19207992
2-(2,4-dibromophenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135604458
2-(4-bromo-2-methylphenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 3422620
2-(2-cyanophenoxy)-N-[(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 3316109
2-(2-cyanophenoxy)-N-[(E)-[3-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 42995701
2-(4-bromo-2-chlorophenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135589008
2-(4-bromo-2-nitrophenoxy)-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 41270248
N-(benzylideneamino)-2-(2-cyanophenoxy)acetamide
CID 789568
[4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4612284
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide
CID 3668961

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyanophenoxy)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2-cyanophenoxy)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide (CID 135615239) is 2-(4-bromo-2-cyanophenoxy)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2-cyanophenoxy)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2-cyanophenoxy)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide is N#Cc1cc(Br)ccc1OCC(=O)N/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 2-(4-bromo-2-cyanophenoxy)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide?
The InChIKey is FLAXVYNLKHBXNH-UFWORHAWSA-N. The full InChI is InChI=1S/C16H12BrN3O4/c17-12-2-4-15(11(6-12)7-18)24-9-16(23)20-19-8-10-1-3-13(21)14(22)5-10/h1-6,8,21-22H,9H2,(H,20,23)/b19-8+.
What are the key properties of 2-(4-bromo-2-cyanophenoxy)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide?
2-(4-bromo-2-cyanophenoxy)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide has a molecular weight of 390.19 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyanophenoxy)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135615239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).