2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide

C16H13BrN2O5 — CID 1280165

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NN=Cc1cc(Br)c(O)cc1O
InChIInChI=1S/C16H13BrN2O5/c17-11-5-10(12(20)6-13(11)21)7-18-19-16(22)4-9-1-2-14-15(3-9)24-8-23-14/h1-3,5-7,20-21H,4,8H2,(H,19,22)
InChIKeyKGESTPAMZXLATR-UHFFFAOYSA-N
MW393.19 g/mol
LogP2.28
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide (PubChem CID 1280165) has the molecular formula C16H13BrN2O5 and a molecular weight of 393.19 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
PubChem CID1280165
Molecular FormulaC16H13BrN2O5
Molecular Weight393.19 g/mol
Exact Mass392.00
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NN=Cc1cc(Br)c(O)cc1O
InChIInChI=1S/C16H13BrN2O5/c17-11-5-10(12(20)6-13(11)21)7-18-19-16(22)4-9-1-2-14-15(3-9)24-8-23-14/h1-3,5-7,20-21H,4,8H2,(H,19,22)
InChIKeyKGESTPAMZXLATR-UHFFFAOYSA-N
XLogP2.28
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.19
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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-(1,3-benzodioxol-5-yl)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135627870
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137127270
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 137180706
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]acetamide
CID 137180746
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 137168023
N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126365212
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 39876586
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4149416
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 21379908
N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 5425784

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide (CID 1280165) is 2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide is O=C(Cc1ccc2c(c1)OCO2)NN=Cc1cc(Br)c(O)cc1O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide?
The InChIKey is KGESTPAMZXLATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O5/c17-11-5-10(12(20)6-13(11)21)7-18-19-16(22)4-9-1-2-14-15(3-9)24-8-23-14/h1-3,5-7,20-21H,4,8H2,(H,19,22).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide has a molecular weight of 393.19 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1280165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).