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

C13H15BrN2O5 — CID 135457583

IUPACN-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCC1(CC(=O)N/N=C/c2cc(Br)c(O)cc2O)OCCO1
InChIInChI=1S/C13H15BrN2O5/c1-13(20-2-3-21-13)6-12(19)16-15-7-8-4-9(14)11(18)5-10(8)17/h4-5,7,17-18H,2-3,6H2,1H3,(H,16,19)/b15-7+
InChIKeyRSUXWBVBBZMIGV-VIZOYTHASA-N
MW359.18 g/mol
LogP1.46
Rot. Bonds4

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

N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (PubChem CID 135457583) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
PubChem CID135457583
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC NameN-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCC1(CC(=O)N/N=C/c2cc(Br)c(O)cc2O)OCCO1
InChIInChI=1S/C13H15BrN2O5/c1-13(20-2-3-21-13)6-12(19)16-15-7-8-4-9(14)11(18)5-10(8)17/h4-5,7,17-18H,2-3,6H2,1H3,(H,16,19)/b15-7+
InChIKeyRSUXWBVBBZMIGV-VIZOYTHASA-N
XLogP1.46
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 51.46
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The IUPAC name of N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (CID 135457583) is N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is CC1(CC(=O)N/N=C/c2cc(Br)c(O)cc2O)OCCO1.
What is the InChIKey of N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The InChIKey is RSUXWBVBBZMIGV-VIZOYTHASA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-13(20-2-3-21-13)6-12(19)16-15-7-8-4-9(14)11(18)5-10(8)17/h4-5,7,17-18H,2-3,6H2,1H3,(H,16,19)/b15-7+.
What are the key properties of N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide has a molecular weight of 359.18 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is sourced from PubChem (CID 135457583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).