N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

C13H14Br2N2O4 — CID 1362925

IUPACN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCC1(CC(=O)NN=Cc2cc(Br)cc(Br)c2O)OCCO1
InChIInChI=1S/C13H14Br2N2O4/c1-13(20-2-3-21-13)6-11(18)17-16-7-8-4-9(14)5-10(15)12(8)19/h4-5,7,19H,2-3,6H2,1H3,(H,17,18)
InChIKeyBHTUQFRMPWKYDY-UHFFFAOYSA-N
MW422.07 g/mol
LogP2.52
Rot. Bonds4

About N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (PubChem CID 1362925) has the molecular formula C13H14Br2N2O4 and a molecular weight of 422.07 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
PubChem CID1362925
Molecular FormulaC13H14Br2N2O4
Molecular Weight422.07 g/mol
Exact Mass419.93
IUPAC NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCC1(CC(=O)NN=Cc2cc(Br)cc(Br)c2O)OCCO1
InChIInChI=1S/C13H14Br2N2O4/c1-13(20-2-3-21-13)6-11(18)17-16-7-8-4-9(14)5-10(15)12(8)19/h4-5,7,19H,2-3,6H2,1H3,(H,17,18)
InChIKeyBHTUQFRMPWKYDY-UHFFFAOYSA-N
XLogP2.52
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.07
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 136713309
N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide
CID 136802008
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide
CID 135425020
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137127270
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide
CID 137362102
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 136904650
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5392256
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 135589181
N-[(Z)-(4-cyanophenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 5394099
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 4235876
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide
CID 135478331
2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 2247166

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (CID 1362925) is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.
What is the SMILES notation for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The canonical SMILES for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is CC1(CC(=O)NN=Cc2cc(Br)cc(Br)c2O)OCCO1.
What is the InChIKey of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The InChIKey is BHTUQFRMPWKYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O4/c1-13(20-2-3-21-13)6-11(18)17-16-7-8-4-9(14)5-10(15)12(8)19/h4-5,7,19H,2-3,6H2,1H3,(H,17,18).
What are the key properties of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide has a molecular weight of 422.07 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is sourced from PubChem (CID 1362925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).